ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate

C27H22F2N2O3 — CID 3629245

IUPACethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3ccc(F)c(F)c3)c2)c1C
InChIInChI=1S/C27H22F2N2O3/c1-3-34-27(33)22-16-25(18-8-5-4-6-9-18)31(17(22)2)21-11-7-10-19(14-21)26(32)30-20-12-13-23(28)24(29)15-20/h4-16H,3H2,1-2H3,(H,30,32)
InChIKeyXEZBHAUPHQLCNB-UHFFFAOYSA-N
MW460.48 g/mol
LogP6.16
Rot. Bonds6

About ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate

ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 3629245) has the molecular formula C27H22F2N2O3 and a molecular weight of 460.48 g/mol. Its IUPAC name is ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID3629245
Molecular FormulaC27H22F2N2O3
Molecular Weight460.48 g/mol
Exact Mass460.16
IUPAC Nameethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3ccc(F)c(F)c3)c2)c1C
InChIInChI=1S/C27H22F2N2O3/c1-3-34-27(33)22-16-25(18-8-5-4-6-9-18)31(17(22)2)21-11-7-10-19(14-21)26(32)30-20-12-13-23(28)24(29)15-20/h4-16H,3H2,1-2H3,(H,30,32)
InChIKeyXEZBHAUPHQLCNB-UHFFFAOYSA-N
XLogP6.16
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate (CID 3629245) is ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(-c2cccc(C(=O)Nc3ccc(F)c(F)c3)c2)c1C.
What is the InChIKey of ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is XEZBHAUPHQLCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N2O3/c1-3-34-27(33)22-16-25(18-8-5-4-6-9-18)31(17(22)2)21-11-7-10-19(14-21)26(32)30-20-12-13-23(28)24(29)15-20/h4-16H,3H2,1-2H3,(H,30,32).
What are the key properties of ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 460.48 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(3,4-difluorophenyl)carbamoyl]phenyl]-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 3629245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).