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

C15H15FN2O6 — CID 168565710

IUPAC3-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
SMILESCOC(=O)C1=C(Nc2c(F)cccc2C(=O)O)C(=O)N(CCO)C1
InChIInChI=1S/C15H15FN2O6/c1-24-15(23)9-7-18(5-6-19)13(20)12(9)17-11-8(14(21)22)3-2-4-10(11)16/h2-4,17,19H,5-7H2,1H3,(H,21,22)
InChIKeyCDICPIYQLUJTPU-UHFFFAOYSA-N
MW338.29 g/mol
LogP0.20
Rot. Bonds6

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

3-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid (PubChem CID 168565710) has the molecular formula C15H15FN2O6 and a molecular weight of 338.29 g/mol. Its IUPAC name is 3-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
PubChem CID168565710
Molecular FormulaC15H15FN2O6
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Name3-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
SMILESCOC(=O)C1=C(Nc2c(F)cccc2C(=O)O)C(=O)N(CCO)C1
InChIInChI=1S/C15H15FN2O6/c1-24-15(23)9-7-18(5-6-19)13(20)12(9)17-11-8(14(21)22)3-2-4-10(11)16/h2-4,17,19H,5-7H2,1H3,(H,21,22)
InChIKeyCDICPIYQLUJTPU-UHFFFAOYSA-N
XLogP0.20
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-(2-cyano-6-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563184
methyl 4-[3-fluoro-2-(2-methoxyethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563981
methyl 4-(2-chloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564566
methyl 4-(2-bromo-6-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562940
methyl 4-(2-ethoxy-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564180
2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
CID 168562371
methyl 4-(acridin-9-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560986
4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid
CID 168565224
2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-6-methoxybenzoic acid
CID 168564956
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561734
methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-prop-1-en-2-ylanilino)-2H-pyrrole-3-carboxylate
CID 168561270

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid?
The IUPAC name of 3-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid (CID 168565710) is 3-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid?
The canonical SMILES for 3-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid is COC(=O)C1=C(Nc2c(F)cccc2C(=O)O)C(=O)N(CCO)C1.
What is the InChIKey of 3-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid?
The InChIKey is CDICPIYQLUJTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O6/c1-24-15(23)9-7-18(5-6-19)13(20)12(9)17-11-8(14(21)22)3-2-4-10(11)16/h2-4,17,19H,5-7H2,1H3,(H,21,22).
What are the key properties of 3-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid?
3-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid has a molecular weight of 338.29 g/mol, XLogP of 0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid is sourced from PubChem (CID 168565710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).