5-fluoro-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid

C21H16FNO3 — CID 85040490

IUPAC5-fluoro-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid
SMILESCC(=CC(=O)Nc1ccc(F)cc1C(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C21H16FNO3/c1-13(15-7-6-14-4-2-3-5-16(14)11-15)10-20(24)23-19-9-8-17(22)12-18(19)21(25)26/h2-12H,1H3,(H,23,24)(H,25,26)
InChIKeyMNCFTWRHOQDFSG-UHFFFAOYSA-N
MW349.36 g/mol
LogP4.72
Rot. Bonds4

About 5-fluoro-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid

5-fluoro-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid (PubChem CID 85040490) has the molecular formula C21H16FNO3 and a molecular weight of 349.36 g/mol. Its IUPAC name is 5-fluoro-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid
PubChem CID85040490
Molecular FormulaC21H16FNO3
Molecular Weight349.36 g/mol
Exact Mass349.11
IUPAC Name5-fluoro-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid
SMILESCC(=CC(=O)Nc1ccc(F)cc1C(=O)O)c1ccc2ccccc2c1
InChIInChI=1S/C21H16FNO3/c1-13(15-7-6-14-4-2-3-5-16(14)11-15)10-20(24)23-19-9-8-17(22)12-18(19)21(25)26/h2-12H,1H3,(H,23,24)(H,25,26)
InChIKeyMNCFTWRHOQDFSG-UHFFFAOYSA-N
XLogP4.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 54.72
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

5-amino-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 22724758
5-(benzenesulfonamido)-2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid
CID 22724924
2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidine-1-carbonyl)benzoic acid
CID 22724668
2-[[(E)-3-(6-methoxynaphthalen-2-yl)but-2-enoyl]amino]-5-phenylmethoxybenzoic acid
CID 155406677
2-[[(Z)-3-(4-bromo-3-chlorophenyl)but-2-enoyl]amino]benzoic acid
CID 68881859
2-[[(E)-3-(6-fluoronaphthalen-2-yl)prop-2-enoyl]amino]benzoic acid
CID 22724720
2-[[(E)-3-(3-bromophenyl)but-2-enoyl]amino]-5-chlorobenzoic acid
CID 151020051
N-(4-fluoro-2-methylphenyl)naphthalene-2-carboxamide
CID 7751885
acetic acid;2-fluoronaphthalene
CID 174506324
methyl 3-naphthalen-2-ylbut-2-enoate
CID 54449907
3-naphthalen-2-ylbut-2-enoyl chloride
CID 91215732
2-[[(Z)-3-naphthalen-2-ylbut-2-enoyl]amino]-4-(piperidin-4-ylmethylcarbamoyl)benzoic acid;2,2,2-trifluoroacetic acid
CID 22724673

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid?
The IUPAC name of 5-fluoro-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid (CID 85040490) is 5-fluoro-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid?
The canonical SMILES for 5-fluoro-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid is CC(=CC(=O)Nc1ccc(F)cc1C(=O)O)c1ccc2ccccc2c1.
What is the InChIKey of 5-fluoro-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid?
The InChIKey is MNCFTWRHOQDFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO3/c1-13(15-7-6-14-4-2-3-5-16(14)11-15)10-20(24)23-19-9-8-17(22)12-18(19)21(25)26/h2-12H,1H3,(H,23,24)(H,25,26).
What are the key properties of 5-fluoro-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid?
5-fluoro-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid has a molecular weight of 349.36 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-naphthalen-2-ylbut-2-enoylamino)benzoic acid is sourced from PubChem (CID 85040490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).