4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid

C16H18N2O7 — CID 168565224

IUPAC4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid
SMILESCOC(=O)C1=C(Nc2ccc(C(=O)O)c(OC)c2)C(=O)N(CCO)C1
InChIInChI=1S/C16H18N2O7/c1-24-12-7-9(3-4-10(12)15(21)22)17-13-11(16(23)25-2)8-18(5-6-19)14(13)20/h3-4,7,17,19H,5-6,8H2,1-2H3,(H,21,22)
InChIKeyQJYJULIPKDVRFD-UHFFFAOYSA-N
MW350.33 g/mol
LogP0.07
Rot. Bonds7

About 4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid

4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid (PubChem CID 168565224) has the molecular formula C16H18N2O7 and a molecular weight of 350.33 g/mol. Its IUPAC name is 4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid
PubChem CID168565224
Molecular FormulaC16H18N2O7
Molecular Weight350.33 g/mol
Exact Mass350.11
IUPAC Name4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid
SMILESCOC(=O)C1=C(Nc2ccc(C(=O)O)c(OC)c2)C(=O)N(CCO)C1
InChIInChI=1S/C16H18N2O7/c1-24-12-7-9(3-4-10(12)15(21)22)17-13-11(16(23)25-2)8-18(5-6-19)14(13)20/h3-4,7,17,19H,5-6,8H2,1-2H3,(H,21,22)
InChIKeyQJYJULIPKDVRFD-UHFFFAOYSA-N
XLogP0.07
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid with MolForge

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Related Compounds

methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
CID 168562371
methyl 1-(2-hydroxyethyl)-4-(3-methoxy-4-methylsulfanylanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562709
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
methyl 1-(2-hydroxyethyl)-4-[4-methoxy-3-(propanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565501
2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-6-methoxybenzoic acid
CID 168564956
methyl 1-(2-hydroxyethyl)-4-[3-methoxy-4-(tetrazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563762
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 4-[3-chloro-4-(piperidine-1-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562689
methyl 4-[3-chloro-4-(ethylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561040
methyl 4-(4-fluoro-2-methoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565157
methyl 4-(4-amino-3-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561679

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid?
The IUPAC name of 4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid (CID 168565224) is 4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid?
The canonical SMILES for 4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid is COC(=O)C1=C(Nc2ccc(C(=O)O)c(OC)c2)C(=O)N(CCO)C1.
What is the InChIKey of 4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid?
The InChIKey is QJYJULIPKDVRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O7/c1-24-12-7-9(3-4-10(12)15(21)22)17-13-11(16(23)25-2)8-18(5-6-19)14(13)20/h3-4,7,17,19H,5-6,8H2,1-2H3,(H,21,22).
What are the key properties of 4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid?
4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid has a molecular weight of 350.33 g/mol, XLogP of 0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid is sourced from PubChem (CID 168565224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).