3-[(5-ethoxycarbonyl-5-methyl-2-oxo-1-phenylpyrrol-3-yl)amino]benzoic acid

C21H20N2O5 — CID 3798521

IUPAC3-[(5-ethoxycarbonyl-5-methyl-2-oxo-1-phenylpyrrol-3-yl)amino]benzoic acid
SMILESCCOC(=O)C1(C)C=C(Nc2cccc(C(=O)O)c2)C(=O)N1c1ccccc1
InChIInChI=1S/C21H20N2O5/c1-3-28-20(27)21(2)13-17(18(24)23(21)16-10-5-4-6-11-16)22-15-9-7-8-14(12-15)19(25)26/h4-13,22H,3H2,1-2H3,(H,25,26)
InChIKeyKIFNHVWJZBJDNX-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.05
Rot. Bonds6

About 3-[(5-ethoxycarbonyl-5-methyl-2-oxo-1-phenylpyrrol-3-yl)amino]benzoic acid

3-[(5-ethoxycarbonyl-5-methyl-2-oxo-1-phenylpyrrol-3-yl)amino]benzoic acid (PubChem CID 3798521) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[(5-ethoxycarbonyl-5-methyl-2-oxo-1-phenylpyrrol-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(5-ethoxycarbonyl-5-methyl-2-oxo-1-phenylpyrrol-3-yl)amino]benzoic acid
PubChem CID3798521
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name3-[(5-ethoxycarbonyl-5-methyl-2-oxo-1-phenylpyrrol-3-yl)amino]benzoic acid
SMILESCCOC(=O)C1(C)C=C(Nc2cccc(C(=O)O)c2)C(=O)N1c1ccccc1
InChIInChI=1S/C21H20N2O5/c1-3-28-20(27)21(2)13-17(18(24)23(21)16-10-5-4-6-11-16)22-15-9-7-8-14(12-15)19(25)26/h4-13,22H,3H2,1-2H3,(H,25,26)
InChIKeyKIFNHVWJZBJDNX-UHFFFAOYSA-N
XLogP3.05
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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3-[(2,5-dioxo-4-phenyl-2,5-dihydro-1H-pyrrol-3-yl)amino]benzoic acid
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3,5-Bis(cinnamoylamino)benzoic acid
CID 1381033
3-[[2-(Benzylamino)-2-oxoacetyl]amino]benzoic acid
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ethyl 4-((4-carbamoylphenyl)amino)-2-methyl-5-oxo-1-phenyl-2,5-dihydro-1H-pyrrole-2-carboxylate
CID 3444728
3-[(4-Methylbenzoyl)amino]benzoic acid
CID 735216
3-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 764129

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethoxycarbonyl-5-methyl-2-oxo-1-phenylpyrrol-3-yl)amino]benzoic acid?
The IUPAC name of 3-[(5-ethoxycarbonyl-5-methyl-2-oxo-1-phenylpyrrol-3-yl)amino]benzoic acid (CID 3798521) is 3-[(5-ethoxycarbonyl-5-methyl-2-oxo-1-phenylpyrrol-3-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(5-ethoxycarbonyl-5-methyl-2-oxo-1-phenylpyrrol-3-yl)amino]benzoic acid?
The canonical SMILES for 3-[(5-ethoxycarbonyl-5-methyl-2-oxo-1-phenylpyrrol-3-yl)amino]benzoic acid is CCOC(=O)C1(C)C=C(Nc2cccc(C(=O)O)c2)C(=O)N1c1ccccc1.
What is the InChIKey of 3-[(5-ethoxycarbonyl-5-methyl-2-oxo-1-phenylpyrrol-3-yl)amino]benzoic acid?
The InChIKey is KIFNHVWJZBJDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-28-20(27)21(2)13-17(18(24)23(21)16-10-5-4-6-11-16)22-15-9-7-8-14(12-15)19(25)26/h4-13,22H,3H2,1-2H3,(H,25,26).
What are the key properties of 3-[(5-ethoxycarbonyl-5-methyl-2-oxo-1-phenylpyrrol-3-yl)amino]benzoic acid?
3-[(5-ethoxycarbonyl-5-methyl-2-oxo-1-phenylpyrrol-3-yl)amino]benzoic acid has a molecular weight of 380.40 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethoxycarbonyl-5-methyl-2-oxo-1-phenylpyrrol-3-yl)amino]benzoic acid is sourced from PubChem (CID 3798521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).