[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate

C27H30O3 — CID 3769000

IUPAC[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CC)cc3)cc2)cc1
InChIInChI=1S/C27H30O3/c1-3-5-6-7-20-29-25-16-14-24(15-17-25)27(28)30-26-18-12-23(13-19-26)22-10-8-21(4-2)9-11-22/h8-19H,3-7,20H2,1-2H3
InChIKeyYCRMAKRDIQMJSB-UHFFFAOYSA-N
MW402.53 g/mol
LogP7.09
Rot. Bonds10

About [4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate

[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate (PubChem CID 3769000) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is [4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate.

Molecular Properties

Compound Name[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
PubChem CID3769000
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CC)cc3)cc2)cc1
InChIInChI=1S/C27H30O3/c1-3-5-6-7-20-29-25-16-14-24(15-17-25)27(28)30-26-18-12-23(13-19-26)22-10-8-21(4-2)9-11-22/h8-19H,3-7,20H2,1-2H3
InChIKeyYCRMAKRDIQMJSB-UHFFFAOYSA-N
XLogP7.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethylphenyl) 4-hexoxybenzoate
CID 23011413
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-decoxyphenyl)phenyl] 4-(chloromethyl)benzoate
CID 129279118
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate?
The IUPAC name of [4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate (CID 3769000) is [4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate.
What is the SMILES notation for [4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate?
The canonical SMILES for [4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CC)cc3)cc2)cc1.
What is the InChIKey of [4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate?
The InChIKey is YCRMAKRDIQMJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O3/c1-3-5-6-7-20-29-25-16-14-24(15-17-25)27(28)30-26-18-12-23(13-19-26)22-10-8-21(4-2)9-11-22/h8-19H,3-7,20H2,1-2H3.
What are the key properties of [4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate?
[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate has a molecular weight of 402.53 g/mol, XLogP of 7.09, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate is sourced from PubChem (CID 3769000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).