2-[3-(bromomethyl)phenyl]acetic acid;cyclopentyl 5-[4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2,2-dimethylpentanoate;cyclopentyl 2,2-dimethyl-5-[4-[[methyl-(2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoyl)amino]methyl]phenyl]pentanoate;N-[[4-(2-hydroxyethyl)phenyl]methyl]-N,2-dimethyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzamide;2-(4-propylphenyl)ethanol

C116H144BrN3O15 — CID 157246439

About 2-[3-(bromomethyl)phenyl]acetic acid;cyclopentyl 5-[4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2,2-dimethylpentanoate;cyclopentyl 2,2-dimethyl-5-[4-[[methyl-(2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoyl)amino]methyl]phenyl]pentanoate;N-[[4-(2-hydroxyethyl)phenyl]methyl]-N,2-dimethyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzamide;2-(4-propylphenyl)ethanol

2-[3-(bromomethyl)phenyl]acetic acid;cyclopentyl 5-[4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2,2-dimethylpentanoate;cyclopentyl 2,2-dimethyl-5-[4-[[methyl-(2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoyl)amino]methyl]phenyl]pentanoate;N-[[4-(2-hydroxyethyl)phenyl]methyl]-N,2-dimethyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzamide;2-(4-propylphenyl)ethanol (PubChem CID 157246439) has the molecular formula C116H144BrN3O15 and a molecular weight of 1900.34 g/mol. Its IUPAC name is 2-[3-(bromomethyl)phenyl]acetic acid;cyclopentyl 5-[4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2,2-dimethylpentanoate;cyclopentyl 2,2-dimethyl-5-[4-[[methyl-(2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoyl)amino]methyl]phenyl]pentanoate;N-[[4-(2-hydroxyethyl)phenyl]methyl]-N,2-dimethyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzamide;2-(4-propylphenyl)ethanol.

Molecular Properties

• Compound Name: 2-[3-(bromomethyl)phenyl]acetic acid;cyclopentyl 5-[4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2,2-dimethylpentanoate;cyclopentyl 2,2-dimethyl-5-[4-[[methyl-(2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoyl)amino]methyl]phenyl]pentanoate;N-[[4-(2-hydroxyethyl)phenyl]methyl]-N,2-dimethyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzamide;2-(4-propylphenyl)ethanol
• PubChem CID: 157246439
• Molecular Formula: C116H144BrN3O15
• Molecular Weight: 1900.34 g/mol
• Exact Mass: 1897.98
• IUPAC Name: 2-[3-(bromomethyl)phenyl]acetic acid;cyclopentyl 5-[4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2,2-dimethylpentanoate;cyclopentyl 2,2-dimethyl-5-[4-[[methyl-(2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoyl)amino]methyl]phenyl]pentanoate;N-[[4-(2-hydroxyethyl)phenyl]methyl]-N,2-dimethyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzamide;2-(4-propylphenyl)ethanol
• SMILES: C=C(C)c1cc(C(=O)N(C)Cc2ccc(CCCC(C)(C)C(=O)OC3CCCC3)cc2)c(C)cc1OCc1ccccc1.C=C(C)c1cc(C(=O)N(C)Cc2ccc(CCO)cc2)c(C)cc1OCc1ccccc1.CC(C)c1cc(C(=O)N(C)Cc2ccc(CCCC(C)(C)C(=O)OC3CCCC3)cc2)c(O)cc1O.CCCc1ccc(CCO)cc1.O=C(O)Cc1cccc(CBr)c1
• InChI: InChI=1S/C38H47NO4.C30H41NO5.C28H31NO3.C11H16O.C9H9BrO2/c1-27(2)33-24-34(28(3)23-35(33)42-26-31-13-8-7-9-14-31)36(40)39(6)25-30-20-18-29(19-21-30)15-12-22-38(4,5)37(41)43-32-16-10-11-17-32;1-20(2)24-17-25(27(33)18-26(24)32)28(34)31(5)19-22-14-12-21(13-15-22)9-8-16-30(3,4)29(35)36-23-10-6-7-11-23;1-20(2)25-17-26(21(3)16-27(25)32-19-24-8-6-5-7-9-24)28(31)29(4)18-23-12-10-22(11-13-23)14-15-30;1-2-3-10-4-6-11(7-5-10)8-9-12;10-6-8-3-1-2-7(4-8)5-9(11)12/h7-9,13-14,18-21,23-24,32H,1,10-12,15-17,22,25-26H2,2-6H3;12-15,17-18,20,23,32-33H,6-11,16,19H2,1-5H3;5-13,16-17,30H,1,14-15,18-19H2,2-4H3;4-7,12H,2-3,8-9H2,1H3;1-4H,5-6H2,(H,11,12)
• InChIKey: AVVCBTWZUDHWHE-UHFFFAOYSA-N
• XLogP: 24.84
• TPSA: 250.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 39
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1900.34
LogP ≤ 5	24.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)phenyl]acetic acid;cyclopentyl 5-[4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2,2-dimethylpentanoate;cyclopentyl 2,2-dimethyl-5-[4-[[methyl-(2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoyl)amino]methyl]phenyl]pentanoate;N-[[4-(2-hydroxyethyl)phenyl]methyl]-N,2-dimethyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzamide;2-(4-propylphenyl)ethanol?

The IUPAC name of 2-[3-(bromomethyl)phenyl]acetic acid;cyclopentyl 5-[4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2,2-dimethylpentanoate;cyclopentyl 2,2-dimethyl-5-[4-[[methyl-(2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoyl)amino]methyl]phenyl]pentanoate;N-[[4-(2-hydroxyethyl)phenyl]methyl]-N,2-dimethyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzamide;2-(4-propylphenyl)ethanol (CID 157246439) is 2-[3-(bromomethyl)phenyl]acetic acid;cyclopentyl 5-[4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2,2-dimethylpentanoate;cyclopentyl 2,2-dimethyl-5-[4-[[methyl-(2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoyl)amino]methyl]phenyl]pentanoate;N-[[4-(2-hydroxyethyl)phenyl]methyl]-N,2-dimethyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzamide;2-(4-propylphenyl)ethanol.

What is the SMILES notation for 2-[3-(bromomethyl)phenyl]acetic acid;cyclopentyl 5-[4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2,2-dimethylpentanoate;cyclopentyl 2,2-dimethyl-5-[4-[[methyl-(2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoyl)amino]methyl]phenyl]pentanoate;N-[[4-(2-hydroxyethyl)phenyl]methyl]-N,2-dimethyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzamide;2-(4-propylphenyl)ethanol?

The canonical SMILES for 2-[3-(bromomethyl)phenyl]acetic acid;cyclopentyl 5-[4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2,2-dimethylpentanoate;cyclopentyl 2,2-dimethyl-5-[4-[[methyl-(2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoyl)amino]methyl]phenyl]pentanoate;N-[[4-(2-hydroxyethyl)phenyl]methyl]-N,2-dimethyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzamide;2-(4-propylphenyl)ethanol is C=C(C)c1cc(C(=O)N(C)Cc2ccc(CCCC(C)(C)C(=O)OC3CCCC3)cc2)c(C)cc1OCc1ccccc1.C=C(C)c1cc(C(=O)N(C)Cc2ccc(CCO)cc2)c(C)cc1OCc1ccccc1.CC(C)c1cc(C(=O)N(C)Cc2ccc(CCCC(C)(C)C(=O)OC3CCCC3)cc2)c(O)cc1O.CCCc1ccc(CCO)cc1.O=C(O)Cc1cccc(CBr)c1.

What is the InChIKey of 2-[3-(bromomethyl)phenyl]acetic acid;cyclopentyl 5-[4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2,2-dimethylpentanoate;cyclopentyl 2,2-dimethyl-5-[4-[[methyl-(2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoyl)amino]methyl]phenyl]pentanoate;N-[[4-(2-hydroxyethyl)phenyl]methyl]-N,2-dimethyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzamide;2-(4-propylphenyl)ethanol?

The InChIKey is AVVCBTWZUDHWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47NO4.C30H41NO5.C28H31NO3.C11H16O.C9H9BrO2/c1-27(2)33-24-34(28(3)23-35(33)42-26-31-13-8-7-9-14-31)36(40)39(6)25-30-20-18-29(19-21-30)15-12-22-38(4,5)37(41)43-32-16-10-11-17-32;1-20(2)24-17-25(27(33)18-26(24)32)28(34)31(5)19-22-14-12-21(13-15-22)9-8-16-30(3,4)29(35)36-23-10-6-7-11-23;1-20(2)25-17-26(21(3)16-27(25)32-19-24-8-6-5-7-9-24)28(31)29(4)18-23-12-10-22(11-13-23)14-15-30;1-2-3-10-4-6-11(7-5-10)8-9-12;10-6-8-3-1-2-7(4-8)5-9(11)12/h7-9,13-14,18-21,23-24,32H,1,10-12,15-17,22,25-26H2,2-6H3;12-15,17-18,20,23,32-33H,6-11,16,19H2,1-5H3;5-13,16-17,30H,1,14-15,18-19H2,2-4H3;4-7,12H,2-3,8-9H2,1H3;1-4H,5-6H2,(H,11,12).

What are the key properties of 2-[3-(bromomethyl)phenyl]acetic acid;cyclopentyl 5-[4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2,2-dimethylpentanoate;cyclopentyl 2,2-dimethyl-5-[4-[[methyl-(2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoyl)amino]methyl]phenyl]pentanoate;N-[[4-(2-hydroxyethyl)phenyl]methyl]-N,2-dimethyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzamide;2-(4-propylphenyl)ethanol?

2-[3-(bromomethyl)phenyl]acetic acid;cyclopentyl 5-[4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2,2-dimethylpentanoate;cyclopentyl 2,2-dimethyl-5-[4-[[methyl-(2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoyl)amino]methyl]phenyl]pentanoate;N-[[4-(2-hydroxyethyl)phenyl]methyl]-N,2-dimethyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzamide;2-(4-propylphenyl)ethanol has a molecular weight of 1900.34 g/mol, XLogP of 24.84, 39 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(bromomethyl)phenyl]acetic acid;cyclopentyl 5-[4-[[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]methyl]phenyl]-2,2-dimethylpentanoate;cyclopentyl 2,2-dimethyl-5-[4-[[methyl-(2-methyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzoyl)amino]methyl]phenyl]pentanoate;N-[[4-(2-hydroxyethyl)phenyl]methyl]-N,2-dimethyl-4-phenylmethoxy-5-prop-1-en-2-ylbenzamide;2-(4-propylphenyl)ethanol is sourced from PubChem (CID 157246439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).