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

C28H25FN2O4 — CID 46101902

IUPACethyl 1-benzyl-3-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2F)c(-c2ccc(OC)cc2)cn1Cc1ccccc1
InChIInChI=1S/C28H25FN2O4/c1-3-35-28(33)26-25(30-27(32)22-11-7-8-12-24(22)29)23(20-13-15-21(34-2)16-14-20)18-31(26)17-19-9-5-4-6-10-19/h4-16,18H,3,17H2,1-2H3,(H,30,32)
InChIKeyCEFWUAPRAVMEQV-UHFFFAOYSA-N
MW472.52 g/mol
LogP5.78
Rot. Bonds8

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

ethyl 1-benzyl-3-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate (PubChem CID 46101902) has the molecular formula C28H25FN2O4 and a molecular weight of 472.52 g/mol. Its IUPAC name is ethyl 1-benzyl-3-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
PubChem CID46101902
Molecular FormulaC28H25FN2O4
Molecular Weight472.52 g/mol
Exact Mass472.18
IUPAC Nameethyl 1-benzyl-3-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2F)c(-c2ccc(OC)cc2)cn1Cc1ccccc1
InChIInChI=1S/C28H25FN2O4/c1-3-35-28(33)26-25(30-27(32)22-11-7-8-12-24(22)29)23(20-13-15-21(34-2)16-14-20)18-31(26)17-19-9-5-4-6-10-19/h4-16,18H,3,17H2,1-2H3,(H,30,32)
InChIKeyCEFWUAPRAVMEQV-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

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-[(2-methoxybenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 46101904
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
N-[5-ethyl-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-2-fluorobenzamide
CID 42687684
2-fluoro-N-[4-[(4-methoxybenzoyl)amino]phenyl]benzamide
CID 1287432
2-fluoro-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 39853221
2-O-benzyl 4-O-ethyl 5-[(2-fluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 28693783

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate (CID 46101902) is ethyl 1-benzyl-3-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate is CCOC(=O)c1c(NC(=O)c2ccccc2F)c(-c2ccc(OC)cc2)cn1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate?
The InChIKey is CEFWUAPRAVMEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O4/c1-3-35-28(33)26-25(30-27(32)22-11-7-8-12-24(22)29)23(20-13-15-21(34-2)16-14-20)18-31(26)17-19-9-5-4-6-10-19/h4-16,18H,3,17H2,1-2H3,(H,30,32).
What are the key properties of ethyl 1-benzyl-3-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate?
ethyl 1-benzyl-3-[(2-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-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 46101902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).