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

C28H25FN2O4 — CID 24720821

IUPACethyl 1-benzyl-3-[(4-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(F)cc2)c(-c2ccc(OC)cc2)cn1Cc1ccccc1
InChIInChI=1S/C28H25FN2O4/c1-3-35-28(33)26-25(30-27(32)21-9-13-22(29)14-10-21)24(20-11-15-23(34-2)16-12-20)18-31(26)17-19-7-5-4-6-8-19/h4-16,18H,3,17H2,1-2H3,(H,30,32)
InChIKeyJWVKWIPGSRCWQT-UHFFFAOYSA-N
MW472.52 g/mol
LogP5.78
Rot. Bonds8

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

ethyl 1-benzyl-3-[(4-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate (PubChem CID 24720821) has the molecular formula C28H25FN2O4 and a molecular weight of 472.52 g/mol. Its IUPAC name is ethyl 1-benzyl-3-[(4-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-[(4-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
PubChem CID24720821
Molecular FormulaC28H25FN2O4
Molecular Weight472.52 g/mol
Exact Mass472.18
IUPAC Nameethyl 1-benzyl-3-[(4-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(F)cc2)c(-c2ccc(OC)cc2)cn1Cc1ccccc1
InChIInChI=1S/C28H25FN2O4/c1-3-35-28(33)26-25(30-27(32)21-9-13-22(29)14-10-21)24(20-11-15-23(34-2)16-12-20)18-31(26)17-19-7-5-4-6-8-19/h4-16,18H,3,17H2,1-2H3,(H,30,32)
InChIKeyJWVKWIPGSRCWQT-UHFFFAOYSA-N
XLogP5.78
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 11048765
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N-{2-[5-(3-methoxyphenyl)pyridin-3-yl]-4-phenyl-1,3-oxazol-5-yl}acetamide
CID 5329359
N-{2-[5-(4-methoxyphenyl)pyridin-3-yl]-4-phenyl-1,3-oxazol-5-yl}acetamide
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ethyl 1-[(3R)-1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl]-3-cyano-4-[4-(2,6-difluorophenoxy)phenyl]-1H-pyrrole-2-carboxylate
CID 118651510
Ethyl 3,4-bis(4-methoxyphenyl)pyrrole-2-carboxylate
CID 10784117
ethyl 5-(4-fluorophenyl)-1-(2-{[(4-methoxyphenyl)methyl]amino}-2-oxoethyl)-2-methyl-1H-pyrrole-3-carboxylate
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CID 24720797
2-(7-(4-fluorophenyl)-5-methyl-4-oxo-4,5-dihydro-3H-pyrrolo[3,2-d]pyrimidin-3-yl)-N-(3-methoxybenzyl)acetamide
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Methyl 3,4-bis(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrole-2-carboxylate
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Ethyl 1-benzyl-3-(2,5-difluorobenzamido)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-[(4-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-[(4-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate (CID 24720821) is ethyl 1-benzyl-3-[(4-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-[(4-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-[(4-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(F)cc2)c(-c2ccc(OC)cc2)cn1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3-[(4-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate?
The InChIKey is JWVKWIPGSRCWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O4/c1-3-35-28(33)26-25(30-27(32)21-9-13-22(29)14-10-21)24(20-11-15-23(34-2)16-12-20)18-31(26)17-19-7-5-4-6-8-19/h4-16,18H,3,17H2,1-2H3,(H,30,32).
What are the key properties of ethyl 1-benzyl-3-[(4-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate?
ethyl 1-benzyl-3-[(4-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate has a molecular weight of 472.52 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-[(4-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 24720821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).