ethyl 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate

C32H32N2O8 — CID 11964076

IUPACethyl 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C(=O)c2ccc(OC)cc2)c(-c2ccc(OC)cc2)c1C(=O)NCc1ccc(OC)cc1OC
InChIInChI=1S/C32H32N2O8/c1-6-42-32(37)29-27(31(36)33-18-21-11-16-24(40-4)17-25(21)41-5)26(19-7-12-22(38-2)13-8-19)28(34-29)30(35)20-9-14-23(39-3)15-10-20/h7-17,34H,6,18H2,1-5H3,(H,33,36)
InChIKeyMIQFFEOTGPJMFS-UHFFFAOYSA-N
MW572.61 g/mol
LogP5.05
Rot. Bonds12

About ethyl 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate

ethyl 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate (PubChem CID 11964076) has the molecular formula C32H32N2O8 and a molecular weight of 572.61 g/mol. Its IUPAC name is ethyl 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate
PubChem CID11964076
Molecular FormulaC32H32N2O8
Molecular Weight572.61 g/mol
Exact Mass572.22
IUPAC Nameethyl 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C(=O)c2ccc(OC)cc2)c(-c2ccc(OC)cc2)c1C(=O)NCc1ccc(OC)cc1OC
InChIInChI=1S/C32H32N2O8/c1-6-42-32(37)29-27(31(36)33-18-21-11-16-24(40-4)17-25(21)41-5)26(19-7-12-22(38-2)13-8-19)28(34-29)30(35)20-9-14-23(39-3)15-10-20/h7-17,34H,6,18H2,1-5H3,(H,33,36)
InChIKeyMIQFFEOTGPJMFS-UHFFFAOYSA-N
XLogP5.05
TPSA125.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-4-phenylbenzamide
CID 46590205
ethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 67068490
4-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]benzamide
CID 71822536
N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluorobenzamide
CID 46590232
(2,4-dimethoxyphenyl)methylurea
CID 53362457
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methylbenzamide
CID 71822155
ethyl 4-[(2,4-dimethoxyphenyl)methylamino]-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate
CID 122442173
N-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 103762837
1-[(2,4-dimethoxyphenyl)methyl]-3-ethylurea
CID 47277960
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87024506
N-[(2,4-dimethoxyphenyl)methyl]-2-ethoxybenzamide
CID 46590246
N-[(2,4-dimethoxyphenyl)methyl]-2-(methylamino)acetamide
CID 55190564

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate (CID 11964076) is ethyl 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C(=O)c2ccc(OC)cc2)c(-c2ccc(OC)cc2)c1C(=O)NCc1ccc(OC)cc1OC.
What is the InChIKey of ethyl 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is MIQFFEOTGPJMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O8/c1-6-42-32(37)29-27(31(36)33-18-21-11-16-24(40-4)17-25(21)41-5)26(19-7-12-22(38-2)13-8-19)28(34-29)30(35)20-9-14-23(39-3)15-10-20/h7-17,34H,6,18H2,1-5H3,(H,33,36).
What are the key properties of ethyl 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate?
ethyl 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 572.61 g/mol, XLogP of 5.05, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11964076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).