ethyl 6-(4-chlorophenyl)-4-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]benzoate

C23H20ClNO5 — CID 102260133

IUPACethyl 6-(4-chlorophenyl)-4-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]benzoate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)cc(O)c(Cc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C23H20ClNO5/c1-3-30-23(27)22-14(2)19(12-15-4-10-18(11-5-15)25(28)29)21(26)13-20(22)16-6-8-17(24)9-7-16/h4-11,13,26H,3,12H2,1-2H3
InChIKeyYMBQDXNJEAQOQA-UHFFFAOYSA-N
MW425.87 g/mol
LogP5.70
Rot. Bonds6

About ethyl 6-(4-chlorophenyl)-4-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]benzoate

ethyl 6-(4-chlorophenyl)-4-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]benzoate (PubChem CID 102260133) has the molecular formula C23H20ClNO5 and a molecular weight of 425.87 g/mol. Its IUPAC name is ethyl 6-(4-chlorophenyl)-4-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 6-(4-chlorophenyl)-4-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]benzoate
PubChem CID102260133
Molecular FormulaC23H20ClNO5
Molecular Weight425.87 g/mol
Exact Mass425.10
IUPAC Nameethyl 6-(4-chlorophenyl)-4-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]benzoate
SMILESCCOC(=O)c1c(-c2ccc(Cl)cc2)cc(O)c(Cc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C23H20ClNO5/c1-3-30-23(27)22-14(2)19(12-15-4-10-18(11-5-15)25(28)29)21(26)13-20(22)16-6-8-17(24)9-7-16/h4-11,13,26H,3,12H2,1-2H3
InChIKeyYMBQDXNJEAQOQA-UHFFFAOYSA-N
XLogP5.70
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.87
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 4-O-methyl 2-ethyl-3-hydroxy-5-(4-nitrophenyl)benzene-1,4-dicarboxylate
CID 46894891
ethyl 4-(2-chloro-5-nitrophenyl)benzoate
CID 59822393
(4-chlorophenyl)methyl 2-hydroxy-5-nitrobenzoate
CID 3482319
[4-(4-nitrophenoxy)phenyl]methyl 5-chloro-2-hydroxybenzoate
CID 17369865
ethyl 2-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 110503273
ethyl 2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 2793690
ethyl 5,8-dibromo-3-(4-nitrophenyl)naphthalene-2-carboxylate
CID 71507880
ethyl 5-(4-chlorophenyl)-1-[2-[(2E)-2-[(2-hydroxy-4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,4-dimethylpyrrole-3-carboxylate
CID 135964553
2-[2-(4-chlorophenyl)-5-nitrophenyl]acetic acid
CID 11608998
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
methyl 2-(4-chlorophenyl)-5-nitrobenzoate
CID 69324152
ethyl 4-methyl-2-(4-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 3824379

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-chlorophenyl)-4-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]benzoate?
The IUPAC name of ethyl 6-(4-chlorophenyl)-4-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]benzoate (CID 102260133) is ethyl 6-(4-chlorophenyl)-4-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]benzoate.
What is the SMILES notation for ethyl 6-(4-chlorophenyl)-4-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]benzoate?
The canonical SMILES for ethyl 6-(4-chlorophenyl)-4-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]benzoate is CCOC(=O)c1c(-c2ccc(Cl)cc2)cc(O)c(Cc2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of ethyl 6-(4-chlorophenyl)-4-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]benzoate?
The InChIKey is YMBQDXNJEAQOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO5/c1-3-30-23(27)22-14(2)19(12-15-4-10-18(11-5-15)25(28)29)21(26)13-20(22)16-6-8-17(24)9-7-16/h4-11,13,26H,3,12H2,1-2H3.
What are the key properties of ethyl 6-(4-chlorophenyl)-4-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]benzoate?
ethyl 6-(4-chlorophenyl)-4-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]benzoate has a molecular weight of 425.87 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-chlorophenyl)-4-hydroxy-2-methyl-3-[(4-nitrophenyl)methyl]benzoate is sourced from PubChem (CID 102260133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).