1-O-(2-methylphenyl) 4-O-(4-methylphenyl) 2,3-dihydroxybutanedioate

C18H18O6 — CID 174688717

IUPAC1-O-(2-methylphenyl) 4-O-(4-methylphenyl) 2,3-dihydroxybutanedioate
SMILESCc1ccc(OC(=O)C(O)C(O)C(=O)Oc2ccccc2C)cc1
InChIInChI=1S/C18H18O6/c1-11-7-9-13(10-8-11)23-17(21)15(19)16(20)18(22)24-14-6-4-3-5-12(14)2/h3-10,15-16,19-20H,1-2H3
InChIKeyNTABVYXTJWBGNV-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.54
Rot. Bonds5

About 1-O-(2-methylphenyl) 4-O-(4-methylphenyl) 2,3-dihydroxybutanedioate

1-O-(2-methylphenyl) 4-O-(4-methylphenyl) 2,3-dihydroxybutanedioate (PubChem CID 174688717) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-O-(2-methylphenyl) 4-O-(4-methylphenyl) 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Name1-O-(2-methylphenyl) 4-O-(4-methylphenyl) 2,3-dihydroxybutanedioate
PubChem CID174688717
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name1-O-(2-methylphenyl) 4-O-(4-methylphenyl) 2,3-dihydroxybutanedioate
SMILESCc1ccc(OC(=O)C(O)C(O)C(=O)Oc2ccccc2C)cc1
InChIInChI=1S/C18H18O6/c1-11-7-9-13(10-8-11)23-17(21)15(19)16(20)18(22)24-14-6-4-3-5-12(14)2/h3-10,15-16,19-20H,1-2H3
InChIKeyNTABVYXTJWBGNV-UHFFFAOYSA-N
XLogP1.54
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-(2-methylphenyl) 4-O-(4-methylphenyl) 2,3-dihydroxybutanedioate 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

2-O-(2-methylphenyl) 1-O-(4-methylphenyl) oxalate
CID 174691323
(2-methylphenyl) 2-ethylbutanoate
CID 78776856
bis(4-methoxyphenyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 89106310
(2R,3R)-2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid
CID 11714845
phenyl 2-hydroxy-3-methylbutanoate
CID 21199267
2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid
CID 59543954
(2-methylphenyl) 2-methylpentanoate
CID 68905872
(2-methylphenyl) 2-aminoprop-2-enoate
CID 174884236
phenyl 3-amino-2-hydroxybutanoate
CID 174562761
dinaphthalen-2-yl (2R,3R)-2,3-dihydroxybutanedioate
CID 139091149
(2-methylphenyl) N-(1-hydroxyethyl)carbamate
CID 175546454
[4-[4-[2-(2-methylphenoxy)acetyl]oxyphenyl]phenyl] 2-(2-methylphenoxy)acetate
CID 2180640

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylphenyl) 4-O-(4-methylphenyl) 2,3-dihydroxybutanedioate?
The IUPAC name of 1-O-(2-methylphenyl) 4-O-(4-methylphenyl) 2,3-dihydroxybutanedioate (CID 174688717) is 1-O-(2-methylphenyl) 4-O-(4-methylphenyl) 2,3-dihydroxybutanedioate.
What is the SMILES notation for 1-O-(2-methylphenyl) 4-O-(4-methylphenyl) 2,3-dihydroxybutanedioate?
The canonical SMILES for 1-O-(2-methylphenyl) 4-O-(4-methylphenyl) 2,3-dihydroxybutanedioate is Cc1ccc(OC(=O)C(O)C(O)C(=O)Oc2ccccc2C)cc1.
What is the InChIKey of 1-O-(2-methylphenyl) 4-O-(4-methylphenyl) 2,3-dihydroxybutanedioate?
The InChIKey is NTABVYXTJWBGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-11-7-9-13(10-8-11)23-17(21)15(19)16(20)18(22)24-14-6-4-3-5-12(14)2/h3-10,15-16,19-20H,1-2H3.
What are the key properties of 1-O-(2-methylphenyl) 4-O-(4-methylphenyl) 2,3-dihydroxybutanedioate?
1-O-(2-methylphenyl) 4-O-(4-methylphenyl) 2,3-dihydroxybutanedioate has a molecular weight of 330.34 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylphenyl) 4-O-(4-methylphenyl) 2,3-dihydroxybutanedioate is sourced from PubChem (CID 174688717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).