3-[3-(dimethylamino)prop-2-enoyl]-2-methyl-5-phenylbenzoic acid

C19H19NO3 — CID 174577075

IUPAC3-[3-(dimethylamino)prop-2-enoyl]-2-methyl-5-phenylbenzoic acid
SMILESCc1c(C(=O)O)cc(-c2ccccc2)cc1C(=O)C=CN(C)C
InChIInChI=1S/C19H19NO3/c1-13-16(18(21)9-10-20(2)3)11-15(12-17(13)19(22)23)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,22,23)
InChIKeyHYVLHXLTHGMOEA-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.62
Rot. Bonds5

About 3-[3-(dimethylamino)prop-2-enoyl]-2-methyl-5-phenylbenzoic acid

3-[3-(dimethylamino)prop-2-enoyl]-2-methyl-5-phenylbenzoic acid (PubChem CID 174577075) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-[3-(dimethylamino)prop-2-enoyl]-2-methyl-5-phenylbenzoic acid.

Molecular Properties

Compound Name3-[3-(dimethylamino)prop-2-enoyl]-2-methyl-5-phenylbenzoic acid
PubChem CID174577075
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name3-[3-(dimethylamino)prop-2-enoyl]-2-methyl-5-phenylbenzoic acid
SMILESCc1c(C(=O)O)cc(-c2ccccc2)cc1C(=O)C=CN(C)C
InChIInChI=1S/C19H19NO3/c1-13-16(18(21)9-10-20(2)3)11-15(12-17(13)19(22)23)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,22,23)
InChIKeyHYVLHXLTHGMOEA-UHFFFAOYSA-N
XLogP3.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 737448
3-(dimethylamino)-1-[2-phenyl-5-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 175410196
3-[3-(dimethylamino)prop-2-enoyl]indolizine-2-carboxylic acid
CID 174848575
2-methyl-3-methylsulfonyl-5-phenylbenzoic acid
CID 174609936
3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one
CID 57362091
methyl 2-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate
CID 58542024
(Z)-3-(dimethylamino)-1-(2-hydroxy-5-methylphenyl)prop-2-en-1-one
CID 98338444
3-(dimethylamino)-1-(3-phenyl-1,2-oxazol-5-yl)prop-2-en-1-one
CID 2745542
(E)-3-(dimethylamino)-1-(2-phenyl-1,3-oxazol-5-yl)prop-2-en-1-one
CID 59698699
2-[3-(dimethylamino)prop-2-enoyl]pyridine-3-carboxylic acid
CID 155344012
(E)-3-(dimethylamino)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one
CID 12535994
(E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
CID 19807213

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)prop-2-enoyl]-2-methyl-5-phenylbenzoic acid?
The IUPAC name of 3-[3-(dimethylamino)prop-2-enoyl]-2-methyl-5-phenylbenzoic acid (CID 174577075) is 3-[3-(dimethylamino)prop-2-enoyl]-2-methyl-5-phenylbenzoic acid.
What is the SMILES notation for 3-[3-(dimethylamino)prop-2-enoyl]-2-methyl-5-phenylbenzoic acid?
The canonical SMILES for 3-[3-(dimethylamino)prop-2-enoyl]-2-methyl-5-phenylbenzoic acid is Cc1c(C(=O)O)cc(-c2ccccc2)cc1C(=O)C=CN(C)C.
What is the InChIKey of 3-[3-(dimethylamino)prop-2-enoyl]-2-methyl-5-phenylbenzoic acid?
The InChIKey is HYVLHXLTHGMOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-13-16(18(21)9-10-20(2)3)11-15(12-17(13)19(22)23)14-7-5-4-6-8-14/h4-12H,1-3H3,(H,22,23).
What are the key properties of 3-[3-(dimethylamino)prop-2-enoyl]-2-methyl-5-phenylbenzoic acid?
3-[3-(dimethylamino)prop-2-enoyl]-2-methyl-5-phenylbenzoic acid has a molecular weight of 309.37 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)prop-2-enoyl]-2-methyl-5-phenylbenzoic acid is sourced from PubChem (CID 174577075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).