(Z)-3-(dimethylamino)-2-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid

C19H21NO3 — CID 166747703

IUPAC(Z)-3-(dimethylamino)-2-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCc1cc(/C(=C/N(C)C)C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C19H21NO3/c1-14-11-16(17(19(21)22)12-20(2)3)9-10-18(14)23-13-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,21,22)/b17-12-
InChIKeySDICRAASQOORHL-ATVHPVEESA-N
MW311.38 g/mol
LogP3.56
Rot. Bonds6

About (Z)-3-(dimethylamino)-2-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid

(Z)-3-(dimethylamino)-2-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid (PubChem CID 166747703) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-2-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(dimethylamino)-2-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid
PubChem CID166747703
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(Z)-3-(dimethylamino)-2-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCc1cc(/C(=C/N(C)C)C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C19H21NO3/c1-14-11-16(17(19(21)22)12-20(2)3)9-10-18(14)23-13-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,21,22)/b17-12-
InChIKeySDICRAASQOORHL-ATVHPVEESA-N
XLogP3.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-3-(dimethylamino)-2-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
3-methyl-4-phenylmethoxybenzoyl chloride
CID 18995347
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
2-isocyano-1-(3-methyl-4-phenylmethoxyphenyl)ethanone
CID 88950115
3-methyl-4-[(3-methylphenyl)methoxy]benzoic acid
CID 82051650
(3-methyl-4-phenylmethoxyphenyl) acetate
CID 129245175
2-(3-methyl-4-phenylmethoxyphenyl)acetamide
CID 67539296
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
(Z)-2-(4-ethoxy-3-methylphenyl)-3-(2-methoxyphenyl)prop-2-enoic acid
CID 83951220
2-amino-1-(4-methyl-3-phenylmethoxyphenyl)ethanone
CID 117391400
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile
CID 115610418

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(dimethylamino)-2-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(dimethylamino)-2-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid (CID 166747703) is (Z)-3-(dimethylamino)-2-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(dimethylamino)-2-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(dimethylamino)-2-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid is Cc1cc(/C(=C/N(C)C)C(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of (Z)-3-(dimethylamino)-2-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid?
The InChIKey is SDICRAASQOORHL-ATVHPVEESA-N. The full InChI is InChI=1S/C19H21NO3/c1-14-11-16(17(19(21)22)12-20(2)3)9-10-18(14)23-13-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,21,22)/b17-12-.
What are the key properties of (Z)-3-(dimethylamino)-2-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid?
(Z)-3-(dimethylamino)-2-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid has a molecular weight of 311.38 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(dimethylamino)-2-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 166747703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).