[4-(2-cyanophenyl)phenyl]methyl 2,3,4-trimethoxybenzoate

C24H21NO5 — CID 30290785

IUPAC[4-(2-cyanophenyl)phenyl]methyl 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCc2ccc(-c3ccccc3C#N)cc2)c(OC)c1OC
InChIInChI=1S/C24H21NO5/c1-27-21-13-12-20(22(28-2)23(21)29-3)24(26)30-15-16-8-10-17(11-9-16)19-7-5-4-6-18(19)14-25/h4-13H,15H2,1-3H3
InChIKeyUTRGTYCQSULYHD-UHFFFAOYSA-N
MW403.43 g/mol
LogP4.61
Rot. Bonds7

About [4-(2-cyanophenyl)phenyl]methyl 2,3,4-trimethoxybenzoate

[4-(2-cyanophenyl)phenyl]methyl 2,3,4-trimethoxybenzoate (PubChem CID 30290785) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is [4-(2-cyanophenyl)phenyl]methyl 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[4-(2-cyanophenyl)phenyl]methyl 2,3,4-trimethoxybenzoate
PubChem CID30290785
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Name[4-(2-cyanophenyl)phenyl]methyl 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCc2ccc(-c3ccccc3C#N)cc2)c(OC)c1OC
InChIInChI=1S/C24H21NO5/c1-27-21-13-12-20(22(28-2)23(21)29-3)24(26)30-15-16-8-10-17(11-9-16)19-7-5-4-6-18(19)14-25/h4-13H,15H2,1-3H3
InChIKeyUTRGTYCQSULYHD-UHFFFAOYSA-N
XLogP4.61
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(2-cyanophenyl)phenyl]methyl 2,3,4-trimethoxybenzoate 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

[4-(2-cyanophenyl)phenyl]methyl 2-(2-methoxyphenoxy)acetate
CID 31118216
[4-(2-cyanophenyl)phenyl]methyl 2-[(2-methoxybenzoyl)amino]acetate
CID 31119853
[4-(2-cyanophenyl)phenyl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 46511422
(4-phenylphenyl)methyl 2-methoxybenzoate
CID 18290046
[4-(2-cyanophenyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 55512083
[4-(2-cyanophenyl)phenyl]methyl 3-(cyclopropylsulfamoyl)-4-methoxybenzoate
CID 30292306
(2-cyanophenyl)methyl 2-methoxybenzoate
CID 2640366
[4-(2-cyanophenyl)phenyl]methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 18229433
(4-methylsulfanylphenyl)methyl 2-(2-cyanophenyl)benzoate
CID 7522795
methyl 5-[(2,3,4-trimethoxybenzoyl)oxymethyl]furan-2-carboxylate
CID 2522067
2-benzoyloxyethyl 2,3,4-trimethoxybenzoate
CID 30194766
(5-acetyl-2-methoxyphenyl)methyl 2-(2-cyanophenyl)benzoate
CID 8701894

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyanophenyl)phenyl]methyl 2,3,4-trimethoxybenzoate?
The IUPAC name of [4-(2-cyanophenyl)phenyl]methyl 2,3,4-trimethoxybenzoate (CID 30290785) is [4-(2-cyanophenyl)phenyl]methyl 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [4-(2-cyanophenyl)phenyl]methyl 2,3,4-trimethoxybenzoate?
The canonical SMILES for [4-(2-cyanophenyl)phenyl]methyl 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OCc2ccc(-c3ccccc3C#N)cc2)c(OC)c1OC.
What is the InChIKey of [4-(2-cyanophenyl)phenyl]methyl 2,3,4-trimethoxybenzoate?
The InChIKey is UTRGTYCQSULYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5/c1-27-21-13-12-20(22(28-2)23(21)29-3)24(26)30-15-16-8-10-17(11-9-16)19-7-5-4-6-18(19)14-25/h4-13H,15H2,1-3H3.
What are the key properties of [4-(2-cyanophenyl)phenyl]methyl 2,3,4-trimethoxybenzoate?
[4-(2-cyanophenyl)phenyl]methyl 2,3,4-trimethoxybenzoate has a molecular weight of 403.43 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyanophenyl)phenyl]methyl 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 30290785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).