bis(2,6-dimethylphenyl) benzene-1,4-dicarboxylate

C24H22O4 — CID 620024

IUPACbis(2,6-dimethylphenyl) benzene-1,4-dicarboxylate
SMILESCc1cccc(C)c1OC(=O)c1ccc(C(=O)Oc2c(C)cccc2C)cc1
InChIInChI=1S/C24H22O4/c1-15-7-5-8-16(2)21(15)27-23(25)19-11-13-20(14-12-19)24(26)28-22-17(3)9-6-10-18(22)4/h5-14H,1-4H3
InChIKeyKZVWLTKYQVYVTL-UHFFFAOYSA-N
MW374.44 g/mol
LogP5.36
Rot. Bonds4

About bis(2,6-dimethylphenyl) benzene-1,4-dicarboxylate

bis(2,6-dimethylphenyl) benzene-1,4-dicarboxylate (PubChem CID 620024) has the molecular formula C24H22O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is bis(2,6-dimethylphenyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(2,6-dimethylphenyl) benzene-1,4-dicarboxylate
PubChem CID620024
Molecular FormulaC24H22O4
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Namebis(2,6-dimethylphenyl) benzene-1,4-dicarboxylate
SMILESCc1cccc(C)c1OC(=O)c1ccc(C(=O)Oc2c(C)cccc2C)cc1
InChIInChI=1S/C24H22O4/c1-15-7-5-8-16(2)21(15)27-23(25)19-11-13-20(14-12-19)24(26)28-22-17(3)9-6-10-18(22)4/h5-14H,1-4H3
InChIKeyKZVWLTKYQVYVTL-UHFFFAOYSA-N
XLogP5.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,6-dimethylphenyl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(2,6-dimethylphenyl) benzene-1,4-dicarboxylate (CID 620024) is bis(2,6-dimethylphenyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(2,6-dimethylphenyl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(2,6-dimethylphenyl) benzene-1,4-dicarboxylate is Cc1cccc(C)c1OC(=O)c1ccc(C(=O)Oc2c(C)cccc2C)cc1.
What is the InChIKey of bis(2,6-dimethylphenyl) benzene-1,4-dicarboxylate?
The InChIKey is KZVWLTKYQVYVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O4/c1-15-7-5-8-16(2)21(15)27-23(25)19-11-13-20(14-12-19)24(26)28-22-17(3)9-6-10-18(22)4/h5-14H,1-4H3.
What are the key properties of bis(2,6-dimethylphenyl) benzene-1,4-dicarboxylate?
bis(2,6-dimethylphenyl) benzene-1,4-dicarboxylate has a molecular weight of 374.44 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dimethylphenyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 620024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).