3-amino-5-benzoyl-4-[2-(4-fluorophenyl)ethynyl]-2-hydroxybenzoic acid

C22H14FNO4 — CID 174523779

IUPAC3-amino-5-benzoyl-4-[2-(4-fluorophenyl)ethynyl]-2-hydroxybenzoic acid
SMILESNc1c(O)c(C(=O)O)cc(C(=O)c2ccccc2)c1C#Cc1ccc(F)cc1
InChIInChI=1S/C22H14FNO4/c23-15-9-6-13(7-10-15)8-11-16-17(20(25)14-4-2-1-3-5-14)12-18(22(27)28)21(26)19(16)24/h1-7,9-10,12,26H,24H2,(H,27,28)
InChIKeyBRPXNHJHOYYJRS-UHFFFAOYSA-N
MW375.36 g/mol
LogP3.44
Rot. Bonds3

About 3-amino-5-benzoyl-4-[2-(4-fluorophenyl)ethynyl]-2-hydroxybenzoic acid

3-amino-5-benzoyl-4-[2-(4-fluorophenyl)ethynyl]-2-hydroxybenzoic acid (PubChem CID 174523779) has the molecular formula C22H14FNO4 and a molecular weight of 375.36 g/mol. Its IUPAC name is 3-amino-5-benzoyl-4-[2-(4-fluorophenyl)ethynyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-amino-5-benzoyl-4-[2-(4-fluorophenyl)ethynyl]-2-hydroxybenzoic acid
PubChem CID174523779
Molecular FormulaC22H14FNO4
Molecular Weight375.36 g/mol
Exact Mass375.09
IUPAC Name3-amino-5-benzoyl-4-[2-(4-fluorophenyl)ethynyl]-2-hydroxybenzoic acid
SMILESNc1c(O)c(C(=O)O)cc(C(=O)c2ccccc2)c1C#Cc1ccc(F)cc1
InChIInChI=1S/C22H14FNO4/c23-15-9-6-13(7-10-15)8-11-16-17(20(25)14-4-2-1-3-5-14)12-18(22(27)28)21(26)19(16)24/h1-7,9-10,12,26H,24H2,(H,27,28)
InChIKeyBRPXNHJHOYYJRS-UHFFFAOYSA-N
XLogP3.44
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl)-[3-(2-phenylethynyl)phenyl]methanone
CID 68993545
2-(carbamoylamino)-5-[2-(4-fluorophenyl)ethynyl]thiophene-3-carboxylic acid
CID 91606334
(3-aminophenyl)-[4-(2-phenylethynyl)phenyl]methanone
CID 23352814
diphenylmethanone;4-fluoroaniline
CID 174706224
4-amino-2-benzoylbenzoic acid
CID 21494601
(2-benzoyl-4-fluorophenyl)-(4-fluorophenyl)methanone
CID 139633468
4-benzoyl-1-hydroxynaphthalene-2-carboxylic acid
CID 154089670
(4-fluorophenyl)-phenylmethanone
CID 161464622
benzene-1,4-diol;bis(4-fluorophenyl)methanone;(4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone;[4-[4-[4-[4-(2-phenylethynyl)benzoyl]phenoxy]phenoxy]phenyl]-[4-(2-phenylethynyl)phenyl]methanone
CID 160757901
3-amino-4,5-difluoro-2-hydroxybenzoic acid
CID 83817838
(3-amino-2,4-dihydroxyphenyl)-phenylmethanone;hydrochloride
CID 70538828
3-amino-2-hydroxy-5-(2-hydroxybenzoyl)benzoic acid
CID 70437560

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-benzoyl-4-[2-(4-fluorophenyl)ethynyl]-2-hydroxybenzoic acid?
The IUPAC name of 3-amino-5-benzoyl-4-[2-(4-fluorophenyl)ethynyl]-2-hydroxybenzoic acid (CID 174523779) is 3-amino-5-benzoyl-4-[2-(4-fluorophenyl)ethynyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-amino-5-benzoyl-4-[2-(4-fluorophenyl)ethynyl]-2-hydroxybenzoic acid?
The canonical SMILES for 3-amino-5-benzoyl-4-[2-(4-fluorophenyl)ethynyl]-2-hydroxybenzoic acid is Nc1c(O)c(C(=O)O)cc(C(=O)c2ccccc2)c1C#Cc1ccc(F)cc1.
What is the InChIKey of 3-amino-5-benzoyl-4-[2-(4-fluorophenyl)ethynyl]-2-hydroxybenzoic acid?
The InChIKey is BRPXNHJHOYYJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FNO4/c23-15-9-6-13(7-10-15)8-11-16-17(20(25)14-4-2-1-3-5-14)12-18(22(27)28)21(26)19(16)24/h1-7,9-10,12,26H,24H2,(H,27,28).
What are the key properties of 3-amino-5-benzoyl-4-[2-(4-fluorophenyl)ethynyl]-2-hydroxybenzoic acid?
3-amino-5-benzoyl-4-[2-(4-fluorophenyl)ethynyl]-2-hydroxybenzoic acid has a molecular weight of 375.36 g/mol, XLogP of 3.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-benzoyl-4-[2-(4-fluorophenyl)ethynyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 174523779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).