4-[(1-cyclohexyl-3-methoxycarbonyl-2-methyl-5-oxo-2H-pyrrol-4-yl)amino]benzoic acid

C20H24N2O5 — CID 66573145

IUPAC4-[(1-cyclohexyl-3-methoxycarbonyl-2-methyl-5-oxo-2H-pyrrol-4-yl)amino]benzoic acid
SMILESCOC(=O)C1=C(Nc2ccc(C(=O)O)cc2)C(=O)N(C2CCCCC2)C1C
InChIInChI=1S/C20H24N2O5/c1-12-16(20(26)27-2)17(18(23)22(12)15-6-4-3-5-7-15)21-14-10-8-13(9-11-14)19(24)25/h8-12,15,21H,3-7H2,1-2H3,(H,24,25)
InChIKeyLIBTYMCGVFQLCA-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.79
Rot. Bonds5

About 4-[(1-cyclohexyl-3-methoxycarbonyl-2-methyl-5-oxo-2H-pyrrol-4-yl)amino]benzoic acid

4-[(1-cyclohexyl-3-methoxycarbonyl-2-methyl-5-oxo-2H-pyrrol-4-yl)amino]benzoic acid (PubChem CID 66573145) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 4-[(1-cyclohexyl-3-methoxycarbonyl-2-methyl-5-oxo-2H-pyrrol-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(1-cyclohexyl-3-methoxycarbonyl-2-methyl-5-oxo-2H-pyrrol-4-yl)amino]benzoic acid
PubChem CID66573145
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name4-[(1-cyclohexyl-3-methoxycarbonyl-2-methyl-5-oxo-2H-pyrrol-4-yl)amino]benzoic acid
SMILESCOC(=O)C1=C(Nc2ccc(C(=O)O)cc2)C(=O)N(C2CCCCC2)C1C
InChIInChI=1S/C20H24N2O5/c1-12-16(20(26)27-2)17(18(23)22(12)15-6-4-3-5-7-15)21-14-10-8-13(9-11-14)19(24)25/h8-12,15,21H,3-7H2,1-2H3,(H,24,25)
InChIKeyLIBTYMCGVFQLCA-UHFFFAOYSA-N
XLogP2.79
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclohexyl-3-methoxycarbonyl-2-methyl-5-oxo-2H-pyrrol-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(1-cyclohexyl-3-methoxycarbonyl-2-methyl-5-oxo-2H-pyrrol-4-yl)amino]benzoic acid (CID 66573145) is 4-[(1-cyclohexyl-3-methoxycarbonyl-2-methyl-5-oxo-2H-pyrrol-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(1-cyclohexyl-3-methoxycarbonyl-2-methyl-5-oxo-2H-pyrrol-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(1-cyclohexyl-3-methoxycarbonyl-2-methyl-5-oxo-2H-pyrrol-4-yl)amino]benzoic acid is COC(=O)C1=C(Nc2ccc(C(=O)O)cc2)C(=O)N(C2CCCCC2)C1C.
What is the InChIKey of 4-[(1-cyclohexyl-3-methoxycarbonyl-2-methyl-5-oxo-2H-pyrrol-4-yl)amino]benzoic acid?
The InChIKey is LIBTYMCGVFQLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-12-16(20(26)27-2)17(18(23)22(12)15-6-4-3-5-7-15)21-14-10-8-13(9-11-14)19(24)25/h8-12,15,21H,3-7H2,1-2H3,(H,24,25).
What are the key properties of 4-[(1-cyclohexyl-3-methoxycarbonyl-2-methyl-5-oxo-2H-pyrrol-4-yl)amino]benzoic acid?
4-[(1-cyclohexyl-3-methoxycarbonyl-2-methyl-5-oxo-2H-pyrrol-4-yl)amino]benzoic acid has a molecular weight of 372.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyclohexyl-3-methoxycarbonyl-2-methyl-5-oxo-2H-pyrrol-4-yl)amino]benzoic acid is sourced from PubChem (CID 66573145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).