2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid

C20H14FNO3 — CID 22724720

IUPAC2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc2cc(F)ccc2c1)Nc1ccccc1C(=O)O
InChIInChI=1S/C20H14FNO3/c21-16-9-8-14-11-13(5-7-15(14)12-16)6-10-19(23)22-18-4-2-1-3-17(18)20(24)25/h1-12H,(H,22,23)(H,24,25)/b10-6+
InChIKeyLGLXZCCCUHLKSW-UXBLZVDNSA-N
MW335.33 g/mol
LogP4.33
Rot. Bonds4

About 2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid

2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 22724720) has the molecular formula C20H14FNO3 and a molecular weight of 335.33 g/mol. Its IUPAC name is 2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID22724720
Molecular FormulaC20H14FNO3
Molecular Weight335.33 g/mol
Exact Mass335.10
IUPAC Name2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc2cc(F)ccc2c1)Nc1ccccc1C(=O)O
InChIInChI=1S/C20H14FNO3/c21-16-9-8-14-11-13(5-7-15(14)12-16)6-10-19(23)22-18-4-2-1-3-17(18)20(24)25/h1-12H,(H,22,23)(H,24,25)/b10-6+
InChIKeyLGLXZCCCUHLKSW-UXBLZVDNSA-N
XLogP4.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
CID 54292145
2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 18863167
2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid
CID 54554141
2-[3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoylamino]benzoic acid
CID 67531419
2-[[(E)-3-[3,4-bis(1-hydroxyethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 67889860
2-[[(E)-3-(3-methoxy-4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 175283840
4-(2,4-difluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 67343940
N-(2-fluorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 882978
2-[[(E)-3-(4-propylphenyl)prop-2-enoyl]amino]benzoic acid
CID 11573155
(E)-3-(4-fluorophenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 844863
2-(3-pyridin-3-ylprop-2-enoylamino)benzoic acid
CID 68947325
N-[(2S)-butan-2-yl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 26706277

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid (CID 22724720) is 2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccc2cc(F)ccc2c1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is LGLXZCCCUHLKSW-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H14FNO3/c21-16-9-8-14-11-13(5-7-15(14)12-16)6-10-19(23)22-18-4-2-1-3-17(18)20(24)25/h1-12H,(H,22,23)(H,24,25)/b10-6+.
What are the key properties of 2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 335.33 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 22724720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).