(2-methanimidoyl-4-propan-2-ylphenyl) 4-methoxy-3-methylbenzoate

C19H21NO3 — CID 145059999

IUPAC(2-methanimidoyl-4-propan-2-ylphenyl) 4-methoxy-3-methylbenzoate
SMILES[H]/N=C/c1cc(C(C)C)ccc1OC(=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C19H21NO3/c1-12(2)14-5-8-18(16(10-14)11-20)23-19(21)15-6-7-17(22-4)13(3)9-15/h5-12,20H,1-4H3/b20-11+
InChIKeyTZYAZVZXAFKYTB-RGVLZGJSSA-N
MW311.38 g/mol
LogP4.34
Rot. Bonds5

About (2-methanimidoyl-4-propan-2-ylphenyl) 4-methoxy-3-methylbenzoate

(2-methanimidoyl-4-propan-2-ylphenyl) 4-methoxy-3-methylbenzoate (PubChem CID 145059999) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (2-methanimidoyl-4-propan-2-ylphenyl) 4-methoxy-3-methylbenzoate.

Molecular Properties

Compound Name(2-methanimidoyl-4-propan-2-ylphenyl) 4-methoxy-3-methylbenzoate
PubChem CID145059999
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(2-methanimidoyl-4-propan-2-ylphenyl) 4-methoxy-3-methylbenzoate
SMILES[H]/N=C/c1cc(C(C)C)ccc1OC(=O)c1ccc(OC)c(C)c1
InChIInChI=1S/C19H21NO3/c1-12(2)14-5-8-18(16(10-14)11-20)23-19(21)15-6-7-17(22-4)13(3)9-15/h5-12,20H,1-4H3/b20-11+
InChIKeyTZYAZVZXAFKYTB-RGVLZGJSSA-N
XLogP4.34
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-methanimidoyl-4-propan-2-ylphenyl) 4-methoxy-3-methylbenzoate 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-O-[4-[1-(3,4-dimethylphenyl)ethyl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 22898061
(4-methylphenyl) 4-methoxy-3-methylbenzoate
CID 145312740
[4-bromo-2-[[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 4651885
(2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate
CID 836524
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062
[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 3,4-di(prop-2-enoyloxy)benzoate
CID 122419007
(4-methoxy-3-methylphenyl) 4-formyloxybenzoate
CID 145128085
2-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde
CID 83529774
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-methylbenzamide
CID 43874097
[(1S,2R)-1-(3,4-dimethoxyphenyl)-2-methyl-3-oxobutyl] 3,4-dimethoxybenzoate
CID 132967542
1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 12610098
2-bromo-1-(4-methoxy-3-methylphenyl)-3-methylbutan-1-one
CID 82254707

Frequently Asked Questions

What is the IUPAC name of (2-methanimidoyl-4-propan-2-ylphenyl) 4-methoxy-3-methylbenzoate?
The IUPAC name of (2-methanimidoyl-4-propan-2-ylphenyl) 4-methoxy-3-methylbenzoate (CID 145059999) is (2-methanimidoyl-4-propan-2-ylphenyl) 4-methoxy-3-methylbenzoate.
What is the SMILES notation for (2-methanimidoyl-4-propan-2-ylphenyl) 4-methoxy-3-methylbenzoate?
The canonical SMILES for (2-methanimidoyl-4-propan-2-ylphenyl) 4-methoxy-3-methylbenzoate is [H]/N=C/c1cc(C(C)C)ccc1OC(=O)c1ccc(OC)c(C)c1.
What is the InChIKey of (2-methanimidoyl-4-propan-2-ylphenyl) 4-methoxy-3-methylbenzoate?
The InChIKey is TZYAZVZXAFKYTB-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H21NO3/c1-12(2)14-5-8-18(16(10-14)11-20)23-19(21)15-6-7-17(22-4)13(3)9-15/h5-12,20H,1-4H3/b20-11+.
What are the key properties of (2-methanimidoyl-4-propan-2-ylphenyl) 4-methoxy-3-methylbenzoate?
(2-methanimidoyl-4-propan-2-ylphenyl) 4-methoxy-3-methylbenzoate has a molecular weight of 311.38 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methanimidoyl-4-propan-2-ylphenyl) 4-methoxy-3-methylbenzoate is sourced from PubChem (CID 145059999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).