ethyl 1-benzyl-3-[(2-methoxybenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate

C29H28N2O5 — CID 46101904

IUPACethyl 1-benzyl-3-[(2-methoxybenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2OC)c(-c2ccc(OC)cc2)cn1Cc1ccccc1
InChIInChI=1S/C29H28N2O5/c1-4-36-29(33)27-26(30-28(32)23-12-8-9-13-25(23)35-3)24(21-14-16-22(34-2)17-15-21)19-31(27)18-20-10-6-5-7-11-20/h5-17,19H,4,18H2,1-3H3,(H,30,32)
InChIKeyULBIZLNXJYYKGC-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.65
Rot. Bonds9

About ethyl 1-benzyl-3-[(2-methoxybenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate

ethyl 1-benzyl-3-[(2-methoxybenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate (PubChem CID 46101904) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is ethyl 1-benzyl-3-[(2-methoxybenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-[(2-methoxybenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
PubChem CID46101904
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Nameethyl 1-benzyl-3-[(2-methoxybenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2OC)c(-c2ccc(OC)cc2)cn1Cc1ccccc1
InChIInChI=1S/C29H28N2O5/c1-4-36-29(33)27-26(30-28(32)23-12-8-9-13-25(23)35-3)24(21-14-16-22(34-2)17-15-21)19-31(27)18-20-10-6-5-7-11-20/h5-17,19H,4,18H2,1-3H3,(H,30,32)
InChIKeyULBIZLNXJYYKGC-UHFFFAOYSA-N
XLogP5.65
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-benzyl-3-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 46101902
ethyl 1-benzyl-3-[(2,5-difluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 24720823
ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[(2,3,4-trifluorobenzoyl)amino]pyrrole-2-carboxylate
CID 46102210
ethyl 1-benzyl-3-[[(2R)-2-chloropropanoyl]amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 92771053
ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]pyrrole-2-carboxylate
CID 92820961
ethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate
CID 92772388
ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
CID 10915918
ethyl 1-benzyl-4-(3-fluorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate
CID 92769872
ethyl 4-(4-ethoxyphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 23960473
2-O-benzyl 4-O-ethyl 5-[(2-methoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693791
ethyl 5-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylate
CID 71734506
ethyl 4-acetyl-3-amino-1-benzylpyrrole-2-carboxylate
CID 71076417

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-[(2-methoxybenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-[(2-methoxybenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate (CID 46101904) is ethyl 1-benzyl-3-[(2-methoxybenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-[(2-methoxybenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-[(2-methoxybenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate is CCOC(=O)c1c(NC(=O)c2ccccc2OC)c(-c2ccc(OC)cc2)cn1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3-[(2-methoxybenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate?
The InChIKey is ULBIZLNXJYYKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-4-36-29(33)27-26(30-28(32)23-12-8-9-13-25(23)35-3)24(21-14-16-22(34-2)17-15-21)19-31(27)18-20-10-6-5-7-11-20/h5-17,19H,4,18H2,1-3H3,(H,30,32).
What are the key properties of ethyl 1-benzyl-3-[(2-methoxybenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate?
ethyl 1-benzyl-3-[(2-methoxybenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate has a molecular weight of 484.55 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-[(2-methoxybenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 46101904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).