3-O-[4-[1-(3,4-dimethylphenyl)ethyl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate

C26H26O4 — CID 22898061

IUPAC3-O-[4-[1-(3,4-dimethylphenyl)ethyl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)Oc2ccc(C(C)c3ccc(C)c(C)c3)cc2C)c1
InChIInChI=1S/C26H26O4/c1-16-9-10-20(13-17(16)2)19(4)21-11-12-24(18(3)14-21)30-26(28)23-8-6-7-22(15-23)25(27)29-5/h6-15,19H,1-5H3
InChIKeyGTJPECGXMMEURX-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.77
Rot. Bonds5

About 3-O-[4-[1-(3,4-dimethylphenyl)ethyl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate

3-O-[4-[1-(3,4-dimethylphenyl)ethyl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate (PubChem CID 22898061) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-O-[4-[1-(3,4-dimethylphenyl)ethyl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[4-[1-(3,4-dimethylphenyl)ethyl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate
PubChem CID22898061
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name3-O-[4-[1-(3,4-dimethylphenyl)ethyl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)Oc2ccc(C(C)c3ccc(C)c(C)c3)cc2C)c1
InChIInChI=1S/C26H26O4/c1-16-9-10-20(13-17(16)2)19(4)21-11-12-24(18(3)14-21)30-26(28)23-8-6-7-22(15-23)25(27)29-5/h6-15,19H,1-5H3
InChIKeyGTJPECGXMMEURX-UHFFFAOYSA-N
XLogP5.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-(4-hydroxy-3-methylphenyl)ethyl]-2-methylphenyl] benzoate
CID 89256327
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100729887
CID 70265363
CID 70265363
CID 159558349
CID 159558349
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
4-O-[2,6-dimethyl-4-[1-(3,4,5-trimethylphenyl)ethyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 22898008
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
(2-methanimidoyl-4-propan-2-ylphenyl) 4-methoxy-3-methylbenzoate
CID 145059999
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062
1-O-methyl 3-O-[4-[(4-methyl-3-prop-2-enylphenyl)methyl]-2-prop-2-enylphenyl] benzene-1,3-dicarboxylate
CID 22898035
3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 175233348
[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 3-acetylbenzoate;[4-[2-(4-methoxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] 4-acetylbenzoate
CID 159832620

Frequently Asked Questions

What is the IUPAC name of 3-O-[4-[1-(3,4-dimethylphenyl)ethyl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[4-[1-(3,4-dimethylphenyl)ethyl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate (CID 22898061) is 3-O-[4-[1-(3,4-dimethylphenyl)ethyl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[4-[1-(3,4-dimethylphenyl)ethyl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[4-[1-(3,4-dimethylphenyl)ethyl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate is COC(=O)c1cccc(C(=O)Oc2ccc(C(C)c3ccc(C)c(C)c3)cc2C)c1.
What is the InChIKey of 3-O-[4-[1-(3,4-dimethylphenyl)ethyl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate?
The InChIKey is GTJPECGXMMEURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-16-9-10-20(13-17(16)2)19(4)21-11-12-24(18(3)14-21)30-26(28)23-8-6-7-22(15-23)25(27)29-5/h6-15,19H,1-5H3.
What are the key properties of 3-O-[4-[1-(3,4-dimethylphenyl)ethyl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate?
3-O-[4-[1-(3,4-dimethylphenyl)ethyl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate has a molecular weight of 402.49 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[4-[1-(3,4-dimethylphenyl)ethyl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate is sourced from PubChem (CID 22898061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).