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

C17H14FNO3 — CID 23292097

IUPAC2-[[(E)-3-(3-fluorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
SMILESC/C(=C\c1cccc(F)c1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C17H14FNO3/c1-11(9-12-5-4-6-13(18)10-12)16(20)19-15-8-3-2-7-14(15)17(21)22/h2-10H,1H3,(H,19,20)(H,21,22)/b11-9+
InChIKeyGDHLEZRVIHDFED-PKNBQFBNSA-N
MW299.30 g/mol
LogP3.57
Rot. Bonds4

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

2-[[(E)-3-(3-fluorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid (PubChem CID 23292097) has the molecular formula C17H14FNO3 and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-[[(E)-3-(3-fluorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-fluorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
PubChem CID23292097
Molecular FormulaC17H14FNO3
Molecular Weight299.30 g/mol
Exact Mass299.10
IUPAC Name2-[[(E)-3-(3-fluorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
SMILESC/C(=C\c1cccc(F)c1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C17H14FNO3/c1-11(9-12-5-4-6-13(18)10-12)16(20)19-15-8-3-2-7-14(15)17(21)22/h2-10H,1H3,(H,19,20)(H,21,22)/b11-9+
InChIKeyGDHLEZRVIHDFED-PKNBQFBNSA-N
XLogP3.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.57
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-(3-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 54488597
2-[[(E)-3-(3,4-dichlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 23292237
2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 23292276
2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 146177751
2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzamide
CID 2187766
methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate
CID 890488
(Z)-3-(3-fluorophenyl)-2-methylprop-2-enoic acid
CID 131513172
2-[[2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid
CID 175799674
2-[[(E)-2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid
CID 146177777
2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 71299863
2-[(2-acetamido-3-phenylprop-2-enoyl)amino]benzoic acid
CID 139795518
(Z)-3-(3-fluorophenyl)-2-methylprop-2-enamide
CID 143272339

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-fluorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-(3-fluorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid (CID 23292097) is 2-[[(E)-3-(3-fluorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-(3-fluorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-(3-fluorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid is C/C(=C\c1cccc(F)c1)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-(3-fluorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid?
The InChIKey is GDHLEZRVIHDFED-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H14FNO3/c1-11(9-12-5-4-6-13(18)10-12)16(20)19-15-8-3-2-7-14(15)17(21)22/h2-10H,1H3,(H,19,20)(H,21,22)/b11-9+.
What are the key properties of 2-[[(E)-3-(3-fluorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-(3-fluorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid has a molecular weight of 299.30 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-fluorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 23292097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).