4-[[3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]amino]benzoic acid

C19H19NO4 — CID 3507537

IUPAC4-[[3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]amino]benzoic acid
SMILESCC(C)Oc1ccc(C(=O)C=CNc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H19NO4/c1-13(2)24-17-9-5-14(6-10-17)18(21)11-12-20-16-7-3-15(4-8-16)19(22)23/h3-13,20H,1-2H3,(H,22,23)
InChIKeyVVXCIJKKNSOTPI-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.98
Rot. Bonds7

About 4-[[3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]amino]benzoic acid

4-[[3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]amino]benzoic acid (PubChem CID 3507537) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 4-[[3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]amino]benzoic acid
PubChem CID3507537
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name4-[[3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]amino]benzoic acid
SMILESCC(C)Oc1ccc(C(=O)C=CNc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H19NO4/c1-13(2)24-17-9-5-14(6-10-17)18(21)11-12-20-16-7-3-15(4-8-16)19(22)23/h3-13,20H,1-2H3,(H,22,23)
InChIKeyVVXCIJKKNSOTPI-UHFFFAOYSA-N
XLogP3.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoic acid
CID 890469
(E)-1-(4-methylphenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 17088000
(E)-1-(4-methoxyphenyl)-3-(4-phenyldiazenylanilino)prop-2-en-1-one
CID 39346380
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
3-(4-bromo-2-fluoroanilino)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 4045664
methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate
CID 870651
1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one
CID 171156907
(E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 51045668
(E)-1-(4-chlorophenyl)-3-(4-phenoxyanilino)prop-2-en-1-one
CID 39346442
4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
CID 54854478
4-[(4,4-dimethyl-3-oxopent-1-enyl)amino]benzoic acid
CID 889304
1-(4-ethylphenyl)-3-[4-(trifluoromethoxy)anilino]prop-2-en-1-one
CID 630587

Frequently Asked Questions

What is the IUPAC name of 4-[[3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]amino]benzoic acid?
The IUPAC name of 4-[[3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]amino]benzoic acid (CID 3507537) is 4-[[3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]amino]benzoic acid is CC(C)Oc1ccc(C(=O)C=CNc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]amino]benzoic acid?
The InChIKey is VVXCIJKKNSOTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-13(2)24-17-9-5-14(6-10-17)18(21)11-12-20-16-7-3-15(4-8-16)19(22)23/h3-13,20H,1-2H3,(H,22,23).
What are the key properties of 4-[[3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]amino]benzoic acid?
4-[[3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]amino]benzoic acid has a molecular weight of 325.36 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]amino]benzoic acid is sourced from PubChem (CID 3507537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).