3-tert-butylphenol;bis(carbon dioxide);2-chlorophenol;3-chlorophenol;4-chlorophenol;2,6-dichlorophenol;3,5-dichlorophenol;ethyl 3-hydroxybenzoate;2-ethylphenol;2-fluorophenol;3-fluorophenol;4-fluorophenol;4-hydroxybenzamide;4-hydroxybenzonitrile;4-hydroxy-N,N-dimethylbenzamide;4-hydroxy-N-methylbenzamide;4-hydroxy-N-octadecylbenzamide;3-iodophenol;4-iodophenol;2-isocyanophenol;methyl 3-hydroxybenzoate;2-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-nitrophenol;2-propylphenol;2,3,6-trimethylphenol

C211H223Cl7F3I2N7O40 — CID 161288057

About 3-tert-butylphenol;bis(carbon dioxide);2-chlorophenol;3-chlorophenol;4-chlorophenol;2,6-dichlorophenol;3,5-dichlorophenol;ethyl 3-hydroxybenzoate;2-ethylphenol;2-fluorophenol;3-fluorophenol;4-fluorophenol;4-hydroxybenzamide;4-hydroxybenzonitrile;4-hydroxy-N,N-dimethylbenzamide;4-hydroxy-N-methylbenzamide;4-hydroxy-N-octadecylbenzamide;3-iodophenol;4-iodophenol;2-isocyanophenol;methyl 3-hydroxybenzoate;2-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-nitrophenol;2-propylphenol;2,3,6-trimethylphenol

3-tert-butylphenol;bis(carbon dioxide);2-chlorophenol;3-chlorophenol;4-chlorophenol;2,6-dichlorophenol;3,5-dichlorophenol;ethyl 3-hydroxybenzoate;2-ethylphenol;2-fluorophenol;3-fluorophenol;4-fluorophenol;4-hydroxybenzamide;4-hydroxybenzonitrile;4-hydroxy-N,N-dimethylbenzamide;4-hydroxy-N-methylbenzamide;4-hydroxy-N-octadecylbenzamide;3-iodophenol;4-iodophenol;2-isocyanophenol;methyl 3-hydroxybenzoate;2-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-nitrophenol;2-propylphenol;2,3,6-trimethylphenol (PubChem CID 161288057) has the molecular formula C211H223Cl7F3I2N7O40 and a molecular weight of 4056.09 g/mol. Its IUPAC name is 3-tert-butylphenol;bis(carbon dioxide);2-chlorophenol;3-chlorophenol;4-chlorophenol;2,6-dichlorophenol;3,5-dichlorophenol;ethyl 3-hydroxybenzoate;2-ethylphenol;2-fluorophenol;3-fluorophenol;4-fluorophenol;4-hydroxybenzamide;4-hydroxybenzonitrile;4-hydroxy-N,N-dimethylbenzamide;4-hydroxy-N-methylbenzamide;4-hydroxy-N-octadecylbenzamide;3-iodophenol;4-iodophenol;2-isocyanophenol;methyl 3-hydroxybenzoate;2-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-nitrophenol;2-propylphenol;2,3,6-trimethylphenol.

Molecular Properties

• Compound Name: 3-tert-butylphenol;bis(carbon dioxide);2-chlorophenol;3-chlorophenol;4-chlorophenol;2,6-dichlorophenol;3,5-dichlorophenol;ethyl 3-hydroxybenzoate;2-ethylphenol;2-fluorophenol;3-fluorophenol;4-fluorophenol;4-hydroxybenzamide;4-hydroxybenzonitrile;4-hydroxy-N,N-dimethylbenzamide;4-hydroxy-N-methylbenzamide;4-hydroxy-N-octadecylbenzamide;3-iodophenol;4-iodophenol;2-isocyanophenol;methyl 3-hydroxybenzoate;2-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-nitrophenol;2-propylphenol;2,3,6-trimethylphenol
• PubChem CID: 161288057
• Molecular Formula: C211H223Cl7F3I2N7O40
• Molecular Weight: 4056.09 g/mol
• Exact Mass: 4050.15
• IUPAC Name: 3-tert-butylphenol;bis(carbon dioxide);2-chlorophenol;3-chlorophenol;4-chlorophenol;2,6-dichlorophenol;3,5-dichlorophenol;ethyl 3-hydroxybenzoate;2-ethylphenol;2-fluorophenol;3-fluorophenol;4-fluorophenol;4-hydroxybenzamide;4-hydroxybenzonitrile;4-hydroxy-N,N-dimethylbenzamide;4-hydroxy-N-methylbenzamide;4-hydroxy-N-octadecylbenzamide;3-iodophenol;4-iodophenol;2-isocyanophenol;methyl 3-hydroxybenzoate;2-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-nitrophenol;2-propylphenol;2,3,6-trimethylphenol
• SMILES: CC(C)(C)c1cccc(O)c1.CCCCCCCCCCCCCCCCCCNC(=O)c1ccc(O)cc1.CCCc1ccccc1O.CCOC(=O)c1cccc(O)c1.CCc1ccccc1O.CN(C)C(=O)c1ccc(O)cc1.CNC(=O)c1ccc(O)cc1.COC(=O)c1cccc(O)c1.Cc1ccc(C)c(O)c1C.Cc1ccccc1O.N#Cc1ccc(O)cc1.NC(=O)c1ccc(O)cc1.O=C=O.O=C=O.O=[N+]([O-])c1ccc(O)cc1.Oc1c(Cl)cccc1Cl.Oc1cc(Cl)cc(Cl)c1.Oc1ccc(Cl)cc1.Oc1ccc(F)cc1.Oc1ccc(I)cc1.Oc1ccc2ccccc2c1.Oc1cccc(Cl)c1.Oc1cccc(F)c1.Oc1cccc(I)c1.Oc1cccc2ccccc12.Oc1ccccc1Cl.Oc1ccccc1F.[C-]#[N+]c1ccccc1O
• InChI: InChI=1S/C25H43NO2.2C10H8O.C10H14O.C9H11NO2.C9H10O3.2C9H12O.C8H9NO2.C8H8O3.C8H10O.C7H7NO2.2C7H5NO.C7H8O.2C6H4Cl2O.3C6H5ClO.3C6H5FO.2C6H5IO.C6H5NO3.2CO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26-25(28)23-18-20-24(27)21-19-23;11-10-7-3-5-8-4-1-2-6-9(8)10;11-10-6-5-8-3-1-2-4-9(8)7-10;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2)9(12)7-3-5-8(11)6-4-7;1-2-12-9(11)7-4-3-5-8(10)6-7;1-6-4-5-7(2)9(10)8(6)3;1-2-5-8-6-3-4-7-9(8)10;1-9-8(11)6-2-4-7(10)5-3-6;1-11-8(10)6-3-2-4-7(9)5-6;1-2-7-5-3-4-6-8(7)9;8-7(10)5-1-3-6(9)4-2-5;1-8-6-4-2-3-5-7(6)9;8-5-6-1-3-7(9)4-2-6;1-6-4-2-3-5-7(6)8;7-4-1-5(8)3-6(9)2-4;7-4-2-1-3-5(8)6(4)9;7-5-1-3-6(8)4-2-5;7-5-2-1-3-6(8)4-5;7-5-3-1-2-4-6(5)8;7-5-1-3-6(8)4-2-5;7-5-2-1-3-6(8)4-5;7-5-3-1-2-4-6(5)8;7-5-1-3-6(8)4-2-5;7-5-2-1-3-6(8)4-5;8-6-3-1-5(2-4-6)7(9)10;2*2-1-3/h18-21,27H,2-17,22H2,1H3,(H,26,28);2*1-7,11H;4-7,11H,1-3H3;3-6,11H,1-2H3;3-6,10H,2H2,1H3;4-5,10H,1-3H3;3-4,6-7,10H,2,5H2,1H3;2-5,10H,1H3,(H,9,11);2-5,9H,1H3;3-6,9H,2H2,1H3;1-4,9H,(H2,8,10);2-5,9H;1-4,9H;2-5,8H,1H3;2*1-3,9H;8*1-4,8H;1-4,8H
• InChIKey: VFZFYUUOOJDHTL-UHFFFAOYSA-N
• XLogP: 52.03
• TPSA: 839.75 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 41
• Rotatable Bonds: 28
• Heavy Atoms: 270
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4056.09
LogP ≤ 5	52.03
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylphenol;bis(carbon dioxide);2-chlorophenol;3-chlorophenol;4-chlorophenol;2,6-dichlorophenol;3,5-dichlorophenol;ethyl 3-hydroxybenzoate;2-ethylphenol;2-fluorophenol;3-fluorophenol;4-fluorophenol;4-hydroxybenzamide;4-hydroxybenzonitrile;4-hydroxy-N,N-dimethylbenzamide;4-hydroxy-N-methylbenzamide;4-hydroxy-N-octadecylbenzamide;3-iodophenol;4-iodophenol;2-isocyanophenol;methyl 3-hydroxybenzoate;2-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-nitrophenol;2-propylphenol;2,3,6-trimethylphenol?

The IUPAC name of 3-tert-butylphenol;bis(carbon dioxide);2-chlorophenol;3-chlorophenol;4-chlorophenol;2,6-dichlorophenol;3,5-dichlorophenol;ethyl 3-hydroxybenzoate;2-ethylphenol;2-fluorophenol;3-fluorophenol;4-fluorophenol;4-hydroxybenzamide;4-hydroxybenzonitrile;4-hydroxy-N,N-dimethylbenzamide;4-hydroxy-N-methylbenzamide;4-hydroxy-N-octadecylbenzamide;3-iodophenol;4-iodophenol;2-isocyanophenol;methyl 3-hydroxybenzoate;2-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-nitrophenol;2-propylphenol;2,3,6-trimethylphenol (CID 161288057) is 3-tert-butylphenol;bis(carbon dioxide);2-chlorophenol;3-chlorophenol;4-chlorophenol;2,6-dichlorophenol;3,5-dichlorophenol;ethyl 3-hydroxybenzoate;2-ethylphenol;2-fluorophenol;3-fluorophenol;4-fluorophenol;4-hydroxybenzamide;4-hydroxybenzonitrile;4-hydroxy-N,N-dimethylbenzamide;4-hydroxy-N-methylbenzamide;4-hydroxy-N-octadecylbenzamide;3-iodophenol;4-iodophenol;2-isocyanophenol;methyl 3-hydroxybenzoate;2-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-nitrophenol;2-propylphenol;2,3,6-trimethylphenol.

What is the SMILES notation for 3-tert-butylphenol;bis(carbon dioxide);2-chlorophenol;3-chlorophenol;4-chlorophenol;2,6-dichlorophenol;3,5-dichlorophenol;ethyl 3-hydroxybenzoate;2-ethylphenol;2-fluorophenol;3-fluorophenol;4-fluorophenol;4-hydroxybenzamide;4-hydroxybenzonitrile;4-hydroxy-N,N-dimethylbenzamide;4-hydroxy-N-methylbenzamide;4-hydroxy-N-octadecylbenzamide;3-iodophenol;4-iodophenol;2-isocyanophenol;methyl 3-hydroxybenzoate;2-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-nitrophenol;2-propylphenol;2,3,6-trimethylphenol?

The canonical SMILES for 3-tert-butylphenol;bis(carbon dioxide);2-chlorophenol;3-chlorophenol;4-chlorophenol;2,6-dichlorophenol;3,5-dichlorophenol;ethyl 3-hydroxybenzoate;2-ethylphenol;2-fluorophenol;3-fluorophenol;4-fluorophenol;4-hydroxybenzamide;4-hydroxybenzonitrile;4-hydroxy-N,N-dimethylbenzamide;4-hydroxy-N-methylbenzamide;4-hydroxy-N-octadecylbenzamide;3-iodophenol;4-iodophenol;2-isocyanophenol;methyl 3-hydroxybenzoate;2-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-nitrophenol;2-propylphenol;2,3,6-trimethylphenol is CC(C)(C)c1cccc(O)c1.CCCCCCCCCCCCCCCCCCNC(=O)c1ccc(O)cc1.CCCc1ccccc1O.CCOC(=O)c1cccc(O)c1.CCc1ccccc1O.CN(C)C(=O)c1ccc(O)cc1.CNC(=O)c1ccc(O)cc1.COC(=O)c1cccc(O)c1.Cc1ccc(C)c(O)c1C.Cc1ccccc1O.N#Cc1ccc(O)cc1.NC(=O)c1ccc(O)cc1.O=C=O.O=C=O.O=[N+]([O-])c1ccc(O)cc1.Oc1c(Cl)cccc1Cl.Oc1cc(Cl)cc(Cl)c1.Oc1ccc(Cl)cc1.Oc1ccc(F)cc1.Oc1ccc(I)cc1.Oc1ccc2ccccc2c1.Oc1cccc(Cl)c1.Oc1cccc(F)c1.Oc1cccc(I)c1.Oc1cccc2ccccc12.Oc1ccccc1Cl.Oc1ccccc1F.[C-]#[N+]c1ccccc1O.

What is the InChIKey of 3-tert-butylphenol;bis(carbon dioxide);2-chlorophenol;3-chlorophenol;4-chlorophenol;2,6-dichlorophenol;3,5-dichlorophenol;ethyl 3-hydroxybenzoate;2-ethylphenol;2-fluorophenol;3-fluorophenol;4-fluorophenol;4-hydroxybenzamide;4-hydroxybenzonitrile;4-hydroxy-N,N-dimethylbenzamide;4-hydroxy-N-methylbenzamide;4-hydroxy-N-octadecylbenzamide;3-iodophenol;4-iodophenol;2-isocyanophenol;methyl 3-hydroxybenzoate;2-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-nitrophenol;2-propylphenol;2,3,6-trimethylphenol?

The InChIKey is VFZFYUUOOJDHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO2.2C10H8O.C10H14O.C9H11NO2.C9H10O3.2C9H12O.C8H9NO2.C8H8O3.C8H10O.C7H7NO2.2C7H5NO.C7H8O.2C6H4Cl2O.3C6H5ClO.3C6H5FO.2C6H5IO.C6H5NO3.2CO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26-25(28)23-18-20-24(27)21-19-23;11-10-7-3-5-8-4-1-2-6-9(8)10;11-10-6-5-8-3-1-2-4-9(8)7-10;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2)9(12)7-3-5-8(11)6-4-7;1-2-12-9(11)7-4-3-5-8(10)6-7;1-6-4-5-7(2)9(10)8(6)3;1-2-5-8-6-3-4-7-9(8)10;1-9-8(11)6-2-4-7(10)5-3-6;1-11-8(10)6-3-2-4-7(9)5-6;1-2-7-5-3-4-6-8(7)9;8-7(10)5-1-3-6(9)4-2-5;1-8-6-4-2-3-5-7(6)9;8-5-6-1-3-7(9)4-2-6;1-6-4-2-3-5-7(6)8;7-4-1-5(8)3-6(9)2-4;7-4-2-1-3-5(8)6(4)9;7-5-1-3-6(8)4-2-5;7-5-2-1-3-6(8)4-5;7-5-3-1-2-4-6(5)8;7-5-1-3-6(8)4-2-5;7-5-2-1-3-6(8)4-5;7-5-3-1-2-4-6(5)8;7-5-1-3-6(8)4-2-5;7-5-2-1-3-6(8)4-5;8-6-3-1-5(2-4-6)7(9)10;2*2-1-3/h18-21,27H,2-17,22H2,1H3,(H,26,28);2*1-7,11H;4-7,11H,1-3H3;3-6,11H,1-2H3;3-6,10H,2H2,1H3;4-5,10H,1-3H3;3-4,6-7,10H,2,5H2,1H3;2-5,10H,1H3,(H,9,11);2-5,9H,1H3;3-6,9H,2H2,1H3;1-4,9H,(H2,8,10);2-5,9H;1-4,9H;2-5,8H,1H3;2*1-3,9H;8*1-4,8H;1-4,8H;;.

What are the key properties of 3-tert-butylphenol;bis(carbon dioxide);2-chlorophenol;3-chlorophenol;4-chlorophenol;2,6-dichlorophenol;3,5-dichlorophenol;ethyl 3-hydroxybenzoate;2-ethylphenol;2-fluorophenol;3-fluorophenol;4-fluorophenol;4-hydroxybenzamide;4-hydroxybenzonitrile;4-hydroxy-N,N-dimethylbenzamide;4-hydroxy-N-methylbenzamide;4-hydroxy-N-octadecylbenzamide;3-iodophenol;4-iodophenol;2-isocyanophenol;methyl 3-hydroxybenzoate;2-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-nitrophenol;2-propylphenol;2,3,6-trimethylphenol?

3-tert-butylphenol;bis(carbon dioxide);2-chlorophenol;3-chlorophenol;4-chlorophenol;2,6-dichlorophenol;3,5-dichlorophenol;ethyl 3-hydroxybenzoate;2-ethylphenol;2-fluorophenol;3-fluorophenol;4-fluorophenol;4-hydroxybenzamide;4-hydroxybenzonitrile;4-hydroxy-N,N-dimethylbenzamide;4-hydroxy-N-methylbenzamide;4-hydroxy-N-octadecylbenzamide;3-iodophenol;4-iodophenol;2-isocyanophenol;methyl 3-hydroxybenzoate;2-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-nitrophenol;2-propylphenol;2,3,6-trimethylphenol has a molecular weight of 4056.09 g/mol, XLogP of 52.03, 28 rotatable bonds, 29 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butylphenol;bis(carbon dioxide);2-chlorophenol;3-chlorophenol;4-chlorophenol;2,6-dichlorophenol;3,5-dichlorophenol;ethyl 3-hydroxybenzoate;2-ethylphenol;2-fluorophenol;3-fluorophenol;4-fluorophenol;4-hydroxybenzamide;4-hydroxybenzonitrile;4-hydroxy-N,N-dimethylbenzamide;4-hydroxy-N-methylbenzamide;4-hydroxy-N-octadecylbenzamide;3-iodophenol;4-iodophenol;2-isocyanophenol;methyl 3-hydroxybenzoate;2-methylphenol;naphthalen-1-ol;naphthalen-2-ol;4-nitrophenol;2-propylphenol;2,3,6-trimethylphenol is sourced from PubChem (CID 161288057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).