(4-methylphenyl) 4-(4-heptylphenyl)benzoate

C27H30O2 — CID 54205578

IUPAC(4-methylphenyl) 4-(4-heptylphenyl)benzoate
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C27H30O2/c1-3-4-5-6-7-8-22-11-13-23(14-12-22)24-15-17-25(18-16-24)27(28)29-26-19-9-21(2)10-20-26/h9-20H,3-8H2,1-2H3
InChIKeyPSGAHXGERNKZQL-UHFFFAOYSA-N
MW386.54 g/mol
LogP7.39
Rot. Bonds9

About (4-methylphenyl) 4-(4-heptylphenyl)benzoate

(4-methylphenyl) 4-(4-heptylphenyl)benzoate (PubChem CID 54205578) has the molecular formula C27H30O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is (4-methylphenyl) 4-(4-heptylphenyl)benzoate.

Molecular Properties

Compound Name(4-methylphenyl) 4-(4-heptylphenyl)benzoate
PubChem CID54205578
Molecular FormulaC27H30O2
Molecular Weight386.54 g/mol
Exact Mass386.22
IUPAC Name(4-methylphenyl) 4-(4-heptylphenyl)benzoate
SMILESCCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C27H30O2/c1-3-4-5-6-7-8-22-11-13-23(14-12-22)24-15-17-25(18-16-24)27(28)29-26-19-9-21(2)10-20-26/h9-20H,3-8H2,1-2H3
InChIKeyPSGAHXGERNKZQL-UHFFFAOYSA-N
XLogP7.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
CID 162088804
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
[4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate
CID 54186989
[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
CID 102582683
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-(4-heptylphenyl)benzoate?
The IUPAC name of (4-methylphenyl) 4-(4-heptylphenyl)benzoate (CID 54205578) is (4-methylphenyl) 4-(4-heptylphenyl)benzoate.
What is the SMILES notation for (4-methylphenyl) 4-(4-heptylphenyl)benzoate?
The canonical SMILES for (4-methylphenyl) 4-(4-heptylphenyl)benzoate is CCCCCCCc1ccc(-c2ccc(C(=O)Oc3ccc(C)cc3)cc2)cc1.
What is the InChIKey of (4-methylphenyl) 4-(4-heptylphenyl)benzoate?
The InChIKey is PSGAHXGERNKZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O2/c1-3-4-5-6-7-8-22-11-13-23(14-12-22)24-15-17-25(18-16-24)27(28)29-26-19-9-21(2)10-20-26/h9-20H,3-8H2,1-2H3.
What are the key properties of (4-methylphenyl) 4-(4-heptylphenyl)benzoate?
(4-methylphenyl) 4-(4-heptylphenyl)benzoate has a molecular weight of 386.54 g/mol, XLogP of 7.39, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-(4-heptylphenyl)benzoate is sourced from PubChem (CID 54205578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).