3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid

C17H14FNO3 — CID 84761715

IUPAC3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
SMILESO=C(/C=C/c1cccc(F)c1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C17H14FNO3/c18-15-6-2-3-12(10-15)7-8-16(20)19-11-13-4-1-5-14(9-13)17(21)22/h1-10H,11H2,(H,19,20)(H,21,22)/b8-7+
InChIKeyXLIJUSZPYIUMLE-BQYQJAHWSA-N
MW299.30 g/mol
LogP2.85
Rot. Bonds5

About 3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid

3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid (PubChem CID 84761715) has the molecular formula C17H14FNO3 and a molecular weight of 299.30 g/mol. Its IUPAC name is 3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
PubChem CID84761715
Molecular FormulaC17H14FNO3
Molecular Weight299.30 g/mol
Exact Mass299.10
IUPAC Name3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
SMILESO=C(/C=C/c1cccc(F)c1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C17H14FNO3/c18-15-6-2-3-12(10-15)7-8-16(20)19-11-13-4-1-5-14(9-13)17(21)22/h1-10H,11H2,(H,19,20)(H,21,22)/b8-7+
InChIKeyXLIJUSZPYIUMLE-BQYQJAHWSA-N
XLogP2.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.85
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

3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide
CID 55894437
3-[[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]methyl]benzoic acid
CID 60893874
3-[[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767687
3-[[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 108767692
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305
(E)-3-(3-fluorophenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2478274
(E)-N-[[4-(dimethylamino)phenyl]methyl]-3-(3-fluorophenyl)prop-2-enamide
CID 9033840
3-(3-fluorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 4810838
3-[(3-pyridin-2-ylprop-2-enoylamino)methyl]benzoic acid
CID 126802887
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-fluorophenyl)prop-2-enamide
CID 104857440
methyl 5-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]-2-methoxybenzoate
CID 51156548
N-[(2-chlorophenyl)methyl]-3-(3-fluorophenyl)prop-2-enamide
CID 4810781

Frequently Asked Questions

What is the IUPAC name of 3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid (CID 84761715) is 3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid is O=C(/C=C/c1cccc(F)c1)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid?
The InChIKey is XLIJUSZPYIUMLE-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H14FNO3/c18-15-6-2-3-12(10-15)7-8-16(20)19-11-13-4-1-5-14(9-13)17(21)22/h1-10H,11H2,(H,19,20)(H,21,22)/b8-7+.
What are the key properties of 3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid?
3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid has a molecular weight of 299.30 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 84761715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).