(4-nonoxyphenyl) 4-pentylbenzoate

C27H38O3 — CID 71335502

IUPAC(4-nonoxyphenyl) 4-pentylbenzoate
SMILESCCCCCCCCCOc1ccc(OC(=O)c2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C27H38O3/c1-3-5-7-8-9-10-12-22-29-25-18-20-26(21-19-25)30-27(28)24-16-14-23(15-17-24)13-11-6-4-2/h14-21H,3-13,22H2,1-2H3
InChIKeyUCLUMPHEKTYOJN-UHFFFAOYSA-N
MW410.60 g/mol
LogP7.77
Rot. Bonds15

About (4-nonoxyphenyl) 4-pentylbenzoate

(4-nonoxyphenyl) 4-pentylbenzoate (PubChem CID 71335502) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is (4-nonoxyphenyl) 4-pentylbenzoate.

Molecular Properties

Compound Name(4-nonoxyphenyl) 4-pentylbenzoate
PubChem CID71335502
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name(4-nonoxyphenyl) 4-pentylbenzoate
SMILESCCCCCCCCCOc1ccc(OC(=O)c2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C27H38O3/c1-3-5-7-8-9-10-12-22-29-25-18-20-26(21-19-25)30-27(28)24-16-14-23(15-17-24)13-11-6-4-2/h14-21H,3-13,22H2,1-2H3
InChIKeyUCLUMPHEKTYOJN-UHFFFAOYSA-N
XLogP7.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 57.77
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-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
CID 162088804
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413
(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
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431

Frequently Asked Questions

What is the IUPAC name of (4-nonoxyphenyl) 4-pentylbenzoate?
The IUPAC name of (4-nonoxyphenyl) 4-pentylbenzoate (CID 71335502) is (4-nonoxyphenyl) 4-pentylbenzoate.
What is the SMILES notation for (4-nonoxyphenyl) 4-pentylbenzoate?
The canonical SMILES for (4-nonoxyphenyl) 4-pentylbenzoate is CCCCCCCCCOc1ccc(OC(=O)c2ccc(CCCCC)cc2)cc1.
What is the InChIKey of (4-nonoxyphenyl) 4-pentylbenzoate?
The InChIKey is UCLUMPHEKTYOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O3/c1-3-5-7-8-9-10-12-22-29-25-18-20-26(21-19-25)30-27(28)24-16-14-23(15-17-24)13-11-6-4-2/h14-21H,3-13,22H2,1-2H3.
What are the key properties of (4-nonoxyphenyl) 4-pentylbenzoate?
(4-nonoxyphenyl) 4-pentylbenzoate has a molecular weight of 410.60 g/mol, XLogP of 7.77, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nonoxyphenyl) 4-pentylbenzoate is sourced from PubChem (CID 71335502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).