4-[[(2S)-4-chloro-2-(2-fluorobenzoyl)oxy-5-oxo-2H-furan-3-yl]amino]benzoic acid

C18H11ClFNO6 — CID 92538899

IUPAC4-[[(2S)-4-chloro-2-(2-fluorobenzoyl)oxy-5-oxo-2H-furan-3-yl]amino]benzoic acid
SMILESO=C1O[C@H](OC(=O)c2ccccc2F)C(Nc2ccc(C(=O)O)cc2)=C1Cl
InChIInChI=1S/C18H11ClFNO6/c19-13-14(21-10-7-5-9(6-8-10)15(22)23)18(27-17(13)25)26-16(24)11-3-1-2-4-12(11)20/h1-8,18,21H,(H,22,23)/t18-/m0/s1
InChIKeyAVZPHSCQBLTCQA-SFHVURJKSA-N
MW391.74 g/mol
LogP3.13
Rot. Bonds5

About 4-[[(2S)-4-chloro-2-(2-fluorobenzoyl)oxy-5-oxo-2H-furan-3-yl]amino]benzoic acid

4-[[(2S)-4-chloro-2-(2-fluorobenzoyl)oxy-5-oxo-2H-furan-3-yl]amino]benzoic acid (PubChem CID 92538899) has the molecular formula C18H11ClFNO6 and a molecular weight of 391.74 g/mol. Its IUPAC name is 4-[[(2S)-4-chloro-2-(2-fluorobenzoyl)oxy-5-oxo-2H-furan-3-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-4-chloro-2-(2-fluorobenzoyl)oxy-5-oxo-2H-furan-3-yl]amino]benzoic acid
PubChem CID92538899
Molecular FormulaC18H11ClFNO6
Molecular Weight391.74 g/mol
Exact Mass391.03
IUPAC Name4-[[(2S)-4-chloro-2-(2-fluorobenzoyl)oxy-5-oxo-2H-furan-3-yl]amino]benzoic acid
SMILESO=C1O[C@H](OC(=O)c2ccccc2F)C(Nc2ccc(C(=O)O)cc2)=C1Cl
InChIInChI=1S/C18H11ClFNO6/c19-13-14(21-10-7-5-9(6-8-10)15(22)23)18(27-17(13)25)26-16(24)11-3-1-2-4-12(11)20/h1-8,18,21H,(H,22,23)/t18-/m0/s1
InChIKeyAVZPHSCQBLTCQA-SFHVURJKSA-N
XLogP3.13
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.74
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-chloro-3-(3-methoxyanilino)-5-oxo-2H-furan-2-yl] 2-fluorobenzoate
CID 46500050
[(2S)-4-chloro-3-(4-methylanilino)-5-oxo-2H-furan-2-yl] benzoate
CID 7515448
[(2R)-3-anilino-4-chloro-5-oxo-2H-furan-2-yl] 4-nitrobenzoate
CID 7225555
[4-chloro-3-(3-hydroxyanilino)-5-oxo-2H-furan-2-yl] 2-bromobenzoate
CID 46499779
[4-chloro-3-(2-hydroxyanilino)-5-oxo-2H-furan-2-yl] 4-methylbenzoate
CID 46499462
4-(2-fluorobenzoyl)oxybenzoic acid
CID 54854449
4-(2-fluoroanilino)benzoic acid
CID 62231206
[(2R)-4-chloro-3-(3-methoxyanilino)-5-oxo-2H-furan-2-yl] furan-2-carboxylate
CID 98120064
4-(2,3-difluoroanilino)benzoic acid
CID 62230863
bromo 2-fluorobenzoate
CID 68843510
[2-(2-fluorobenzoyl)oxycyclohexyl] 2-fluorobenzoate
CID 45155689
[4-methyl-3-(4-methylanilino)-5-methylidene-2H-furan-2-yl] 4-methylbenzoate
CID 143636371

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-4-chloro-2-(2-fluorobenzoyl)oxy-5-oxo-2H-furan-3-yl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-4-chloro-2-(2-fluorobenzoyl)oxy-5-oxo-2H-furan-3-yl]amino]benzoic acid (CID 92538899) is 4-[[(2S)-4-chloro-2-(2-fluorobenzoyl)oxy-5-oxo-2H-furan-3-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-4-chloro-2-(2-fluorobenzoyl)oxy-5-oxo-2H-furan-3-yl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-4-chloro-2-(2-fluorobenzoyl)oxy-5-oxo-2H-furan-3-yl]amino]benzoic acid is O=C1O[C@H](OC(=O)c2ccccc2F)C(Nc2ccc(C(=O)O)cc2)=C1Cl.
What is the InChIKey of 4-[[(2S)-4-chloro-2-(2-fluorobenzoyl)oxy-5-oxo-2H-furan-3-yl]amino]benzoic acid?
The InChIKey is AVZPHSCQBLTCQA-SFHVURJKSA-N. The full InChI is InChI=1S/C18H11ClFNO6/c19-13-14(21-10-7-5-9(6-8-10)15(22)23)18(27-17(13)25)26-16(24)11-3-1-2-4-12(11)20/h1-8,18,21H,(H,22,23)/t18-/m0/s1.
What are the key properties of 4-[[(2S)-4-chloro-2-(2-fluorobenzoyl)oxy-5-oxo-2H-furan-3-yl]amino]benzoic acid?
4-[[(2S)-4-chloro-2-(2-fluorobenzoyl)oxy-5-oxo-2H-furan-3-yl]amino]benzoic acid has a molecular weight of 391.74 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-4-chloro-2-(2-fluorobenzoyl)oxy-5-oxo-2H-furan-3-yl]amino]benzoic acid is sourced from PubChem (CID 92538899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).