3-[4-(4-fluoro-N-methylanilino)-2-methylphenyl]prop-2-enoic acid

C17H16FNO2 — CID 76936642

IUPAC3-[4-(4-fluoro-N-methylanilino)-2-methylphenyl]prop-2-enoic acid
SMILESCc1cc(N(C)c2ccc(F)cc2)ccc1C=CC(=O)O
InChIInChI=1S/C17H16FNO2/c1-12-11-16(7-3-13(12)4-10-17(20)21)19(2)15-8-5-14(18)6-9-15/h3-11H,1-2H3,(H,20,21)
InChIKeyPKVJTKHYSIDVSM-UHFFFAOYSA-N
MW285.32 g/mol
LogP4.00
Rot. Bonds4

About 3-[4-(4-fluoro-N-methylanilino)-2-methylphenyl]prop-2-enoic acid

3-[4-(4-fluoro-N-methylanilino)-2-methylphenyl]prop-2-enoic acid (PubChem CID 76936642) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-[4-(4-fluoro-N-methylanilino)-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(4-fluoro-N-methylanilino)-2-methylphenyl]prop-2-enoic acid
PubChem CID76936642
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name3-[4-(4-fluoro-N-methylanilino)-2-methylphenyl]prop-2-enoic acid
SMILESCc1cc(N(C)c2ccc(F)cc2)ccc1C=CC(=O)O
InChIInChI=1S/C17H16FNO2/c1-12-11-16(7-3-13(12)4-10-17(20)21)19(2)15-8-5-14(18)6-9-15/h3-11H,1-2H3,(H,20,21)
InChIKeyPKVJTKHYSIDVSM-UHFFFAOYSA-N
XLogP4.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[cyclopropyl(methyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 55038436
(E)-3-[4-[bis(cyanomethyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 55039098
3-[4-[2-(dimethylamino)ethyl-propylamino]-2-methylphenyl]prop-2-enoic acid
CID 76936641
3-[4-(2,4-difluorophenoxy)-2-methylphenyl]prop-2-enoic acid
CID 76936525
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
bicyclo[2.2.1]hept-2-ene;3-(4-fluoro-2-methylphenyl)prop-2-enoic acid
CID 66622824
(E)-3-[4-[1-(dimethylamino)propan-2-yl-ethylamino]-2-methylphenyl]prop-2-enoic acid
CID 103190096
(E)-3-(4-iodo-2-methylphenyl)prop-2-enoic acid
CID 69072745
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
3-(4-formyl-2-methylphenyl)prop-2-enoic acid
CID 169460435
3-(5-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460406
3-(4-fluoro-2-formylphenyl)prop-2-enoic acid
CID 169460407

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluoro-N-methylanilino)-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(4-fluoro-N-methylanilino)-2-methylphenyl]prop-2-enoic acid (CID 76936642) is 3-[4-(4-fluoro-N-methylanilino)-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(4-fluoro-N-methylanilino)-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(4-fluoro-N-methylanilino)-2-methylphenyl]prop-2-enoic acid is Cc1cc(N(C)c2ccc(F)cc2)ccc1C=CC(=O)O.
What is the InChIKey of 3-[4-(4-fluoro-N-methylanilino)-2-methylphenyl]prop-2-enoic acid?
The InChIKey is PKVJTKHYSIDVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-12-11-16(7-3-13(12)4-10-17(20)21)19(2)15-8-5-14(18)6-9-15/h3-11H,1-2H3,(H,20,21).
What are the key properties of 3-[4-(4-fluoro-N-methylanilino)-2-methylphenyl]prop-2-enoic acid?
3-[4-(4-fluoro-N-methylanilino)-2-methylphenyl]prop-2-enoic acid has a molecular weight of 285.32 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluoro-N-methylanilino)-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 76936642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).