3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]benzamide

C17H15FN2O3 — CID 73391551

IUPAC3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]benzamide
SMILESCOc1ccc(C=CC(=O)Nc2cccc(C(N)=O)c2)cc1F
InChIInChI=1S/C17H15FN2O3/c1-23-15-7-5-11(9-14(15)18)6-8-16(21)20-13-4-2-3-12(10-13)17(19)22/h2-10H,1H3,(H2,19,22)(H,20,21)
InChIKeyAWHUQOSFWPODGL-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.59
Rot. Bonds5

About 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]benzamide

3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]benzamide (PubChem CID 73391551) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]benzamide.

Molecular Properties

Compound Name3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]benzamide
PubChem CID73391551
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Name3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]benzamide
SMILESCOc1ccc(C=CC(=O)Nc2cccc(C(N)=O)c2)cc1F
InChIInChI=1S/C17H15FN2O3/c1-23-15-7-5-11(9-14(15)18)6-8-16(21)20-13-4-2-3-12(10-13)17(19)22/h2-10H,1H3,(H2,19,22)(H,20,21)
InChIKeyAWHUQOSFWPODGL-UHFFFAOYSA-N
XLogP2.59
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 51152920
N-[3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide
CID 39188207
2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]-6-methylbenzamide
CID 103597998
ethyl 3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 9228215
[5-[3-(3-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67337899
4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 157466142
3-[3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoylamino]benzoic acid
CID 154343618
(E)-3-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-N-hydroxyprop-2-enamide
CID 88960787
3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-(2-methoxyethyl)benzamide
CID 17218973
(E)-N-[3-(4-tert-butylbenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 46772003
(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9042657
N-[(3-acetylphenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230619

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]benzamide?
The IUPAC name of 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]benzamide (CID 73391551) is 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]benzamide.
What is the SMILES notation for 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]benzamide?
The canonical SMILES for 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]benzamide is COc1ccc(C=CC(=O)Nc2cccc(C(N)=O)c2)cc1F.
What is the InChIKey of 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]benzamide?
The InChIKey is AWHUQOSFWPODGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3/c1-23-15-7-5-11(9-14(15)18)6-8-16(21)20-13-4-2-3-12(10-13)17(19)22/h2-10H,1H3,(H2,19,22)(H,20,21).
What are the key properties of 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]benzamide?
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]benzamide has a molecular weight of 314.32 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]benzamide is sourced from PubChem (CID 73391551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).