2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid

C19H20O5 — CID 58403888

IUPAC2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid
SMILESCOc1ccc(CC(Cc2ccc(C)cc2)(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C19H20O5/c1-13-3-5-14(6-4-13)11-19(17(20)21,18(22)23)12-15-7-9-16(24-2)10-8-15/h3-10H,11-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyBGVRBJNHPCGDET-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.94
Rot. Bonds7

About 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid

2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid (PubChem CID 58403888) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid
PubChem CID58403888
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Name2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid
SMILESCOc1ccc(CC(Cc2ccc(C)cc2)(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C19H20O5/c1-13-3-5-14(6-4-13)11-19(17(20)21,18(22)23)12-15-7-9-16(24-2)10-8-15/h3-10H,11-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyBGVRBJNHPCGDET-UHFFFAOYSA-N
XLogP2.94
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic 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

methyl 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 58031954
2-ethyl-2-[(4-methoxyphenyl)methyl]-3-oxobutanoic acid
CID 70261554
2-ethyl-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 79015562
2-(4-methoxyphenyl)-1-(4-methylphenyl)propan-2-ol
CID 60798775
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
(2R)-2-hydroxy-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 67330624
2-[2-(4-methoxyphenyl)ethyl]-2-(2-phenylethyl)propanedioic acid
CID 122530743
2-cyano-3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 82127435
2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide;hydrochloride
CID 142729709
2-[(4-methoxyphenyl)methyl]-2-methylbut-3-enoic acid
CID 102639505
2,2-difluoro-3-hydroxy-4-(4-methoxyphenyl)-3-methylbutanoic acid
CID 55167754
1-(113C)methoxy-4-methylbenzene
CID 166176950

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid (CID 58403888) is 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid is COc1ccc(CC(Cc2ccc(C)cc2)(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid?
The InChIKey is BGVRBJNHPCGDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-13-3-5-14(6-4-13)11-19(17(20)21,18(22)23)12-15-7-9-16(24-2)10-8-15/h3-10H,11-12H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid?
2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid has a molecular weight of 328.36 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid is sourced from PubChem (CID 58403888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).