ethyl 1-benzyl-3-[(2,5-difluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate

C28H24F2N2O4 — CID 24720823

IUPACethyl 1-benzyl-3-[(2,5-difluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(F)ccc2F)c(-c2ccc(OC)cc2)cn1Cc1ccccc1
InChIInChI=1S/C28H24F2N2O4/c1-3-36-28(34)26-25(31-27(33)22-15-20(29)11-14-24(22)30)23(19-9-12-21(35-2)13-10-19)17-32(26)16-18-7-5-4-6-8-18/h4-15,17H,3,16H2,1-2H3,(H,31,33)
InChIKeySMBZFTSMXUVZLC-UHFFFAOYSA-N
MW490.51 g/mol
LogP5.92
Rot. Bonds8

About ethyl 1-benzyl-3-[(2,5-difluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate

ethyl 1-benzyl-3-[(2,5-difluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate (PubChem CID 24720823) has the molecular formula C28H24F2N2O4 and a molecular weight of 490.51 g/mol. Its IUPAC name is ethyl 1-benzyl-3-[(2,5-difluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-[(2,5-difluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
PubChem CID24720823
Molecular FormulaC28H24F2N2O4
Molecular Weight490.51 g/mol
Exact Mass490.17
IUPAC Nameethyl 1-benzyl-3-[(2,5-difluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(F)ccc2F)c(-c2ccc(OC)cc2)cn1Cc1ccccc1
InChIInChI=1S/C28H24F2N2O4/c1-3-36-28(34)26-25(31-27(33)22-15-20(29)11-14-24(22)30)23(19-9-12-21(35-2)13-10-19)17-32(26)16-18-7-5-4-6-8-18/h4-15,17H,3,16H2,1-2H3,(H,31,33)
InChIKeySMBZFTSMXUVZLC-UHFFFAOYSA-N
XLogP5.92
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.51
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-[(2,5-difluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-[(2,5-difluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate (CID 24720823) is ethyl 1-benzyl-3-[(2,5-difluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-[(2,5-difluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-[(2,5-difluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(F)ccc2F)c(-c2ccc(OC)cc2)cn1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3-[(2,5-difluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate?
The InChIKey is SMBZFTSMXUVZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N2O4/c1-3-36-28(34)26-25(31-27(33)22-15-20(29)11-14-24(22)30)23(19-9-12-21(35-2)13-10-19)17-32(26)16-18-7-5-4-6-8-18/h4-15,17H,3,16H2,1-2H3,(H,31,33).
What are the key properties of ethyl 1-benzyl-3-[(2,5-difluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate?
ethyl 1-benzyl-3-[(2,5-difluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate has a molecular weight of 490.51 g/mol, XLogP of 5.92, 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-[(2,5-difluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 24720823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).