3-(4-anilinophenyl)-2-methylprop-2-enoic acid

C16H15NO2 — CID 54444662

IUPAC3-(4-anilinophenyl)-2-methylprop-2-enoic acid
SMILESCC(=Cc1ccc(Nc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C16H15NO2/c1-12(16(18)19)11-13-7-9-15(10-8-13)17-14-5-3-2-4-6-14/h2-11,17H,1H3,(H,18,19)
InChIKeyWQQUHTKPTNTCTK-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.92
Rot. Bonds4

About 3-(4-anilinophenyl)-2-methylprop-2-enoic acid

3-(4-anilinophenyl)-2-methylprop-2-enoic acid (PubChem CID 54444662) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-(4-anilinophenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(4-anilinophenyl)-2-methylprop-2-enoic acid
PubChem CID54444662
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name3-(4-anilinophenyl)-2-methylprop-2-enoic acid
SMILESCC(=Cc1ccc(Nc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C16H15NO2/c1-12(16(18)19)11-13-7-9-15(10-8-13)17-14-5-3-2-4-6-14/h2-11,17H,1H3,(H,18,19)
InChIKeyWQQUHTKPTNTCTK-UHFFFAOYSA-N
XLogP3.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.92
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-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
3-(4-carbamoylphenyl)-2-methylprop-2-enoic acid
CID 79725913
(E)-3-(4-iodophenyl)-2-methylprop-2-enoic acid
CID 6312944
3-(4-acetylphenyl)-2-methylprop-2-enoic acid
CID 67022362
magnesium;hydride;3-(4-hydroxyphenyl)-2-methylprop-2-enoic acid
CID 173177679
(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane
CID 156638476
2-methyl-3-phenylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 67448795
(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
CID 15110556
(E)-3-[4-[(E)-2-carboxyethenyl]phenyl]-2-methylprop-2-enoic acid
CID 170873087
3-[4-(hydroxymethyl)phenyl]-2-methylprop-2-enoic acid
CID 67022405
(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoic acid
CID 55255959
2-methyl-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enoic acid
CID 66675687

Frequently Asked Questions

What is the IUPAC name of 3-(4-anilinophenyl)-2-methylprop-2-enoic acid?
The IUPAC name of 3-(4-anilinophenyl)-2-methylprop-2-enoic acid (CID 54444662) is 3-(4-anilinophenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(4-anilinophenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for 3-(4-anilinophenyl)-2-methylprop-2-enoic acid is CC(=Cc1ccc(Nc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 3-(4-anilinophenyl)-2-methylprop-2-enoic acid?
The InChIKey is WQQUHTKPTNTCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-12(16(18)19)11-13-7-9-15(10-8-13)17-14-5-3-2-4-6-14/h2-11,17H,1H3,(H,18,19).
What are the key properties of 3-(4-anilinophenyl)-2-methylprop-2-enoic acid?
3-(4-anilinophenyl)-2-methylprop-2-enoic acid has a molecular weight of 253.30 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-anilinophenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 54444662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).