bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate

C26H26O4 — CID 91739884

IUPACbis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate
SMILESCC(C)c1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C(C)C)cc3)c2)cc1
InChIInChI=1S/C26H26O4/c1-17(2)19-8-12-23(13-9-19)29-25(27)21-6-5-7-22(16-21)26(28)30-24-14-10-20(11-15-24)18(3)4/h5-18H,1-4H3
InChIKeyWOKRXWCROXJRHO-UHFFFAOYSA-N
MW402.49 g/mol
LogP6.37
Rot. Bonds6

About bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate

bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate (PubChem CID 91739884) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate
PubChem CID91739884
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Namebis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate
SMILESCC(C)c1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C(C)C)cc3)c2)cc1
InChIInChI=1S/C26H26O4/c1-17(2)19-8-12-23(13-9-19)29-25(27)21-6-5-7-22(16-21)26(28)30-24-14-10-20(11-15-24)18(3)4/h5-18H,1-4H3
InChIKeyWOKRXWCROXJRHO-UHFFFAOYSA-N
XLogP6.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 56.37
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-methylphenyl) 4-propan-2-ylbenzoate
CID 1406523
(4-propan-2-ylphenyl) 3-iodo-4-methylbenzoate
CID 4636381
(4-acetylphenyl) 3-acetylbenzoate
CID 58763507
(4-ethylphenyl) 4-propan-2-ylbenzoate
CID 1406527
bis(4-fluorophenyl) benzene-1,3-dicarboxylate
CID 1116137
(4-propan-2-ylphenyl) 3,5-diacetamidobenzoate
CID 78776038
(3,5-dimethylphenyl) 4-propan-2-ylbenzoate
CID 1406526
(4-chlorophenyl) 3-chlorobenzoate
CID 23011218
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
(4-butan-2-ylphenyl) 3-(dimethylamino)benzoate
CID 89343363
(4-propan-2-ylphenyl) furan-2-carboxylate
CID 723691
2-O-(4-methoxyphenyl) 1-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
CID 6426010

Frequently Asked Questions

What is the IUPAC name of bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate?
The IUPAC name of bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate (CID 91739884) is bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate?
The canonical SMILES for bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate is CC(C)c1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(C(C)C)cc3)c2)cc1.
What is the InChIKey of bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate?
The InChIKey is WOKRXWCROXJRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-17(2)19-8-12-23(13-9-19)29-25(27)21-6-5-7-22(16-21)26(28)30-24-14-10-20(11-15-24)18(3)4/h5-18H,1-4H3.
What are the key properties of bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate?
bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate has a molecular weight of 402.49 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 91739884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).