(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate

C36H48O4 — CID 23172652

IUPAC(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C36H48O4/c1-3-5-7-9-11-13-15-29-39-34-24-26-35(27-25-34)40-36(37)32-18-16-30(17-19-32)31-20-22-33(23-21-31)38-28-14-12-10-8-6-4-2/h16-27H,3-15,28-29H2,1-2H3
InChIKeyMPZIBALFBLXPKH-UHFFFAOYSA-N
MW544.78 g/mol
LogP10.44
Rot. Bonds20

About (4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate

(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate (PubChem CID 23172652) has the molecular formula C36H48O4 and a molecular weight of 544.78 g/mol. Its IUPAC name is (4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
PubChem CID23172652
Molecular FormulaC36H48O4
Molecular Weight544.78 g/mol
Exact Mass544.36
IUPAC Name(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C36H48O4/c1-3-5-7-9-11-13-15-29-39-34-24-26-35(27-25-34)40-36(37)32-18-16-30(17-19-32)31-20-22-33(23-21-31)38-28-14-12-10-8-6-4-2/h16-27H,3-15,28-29H2,1-2H3
InChIKeyMPZIBALFBLXPKH-UHFFFAOYSA-N
XLogP10.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.78
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(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
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000

Frequently Asked Questions

What is the IUPAC name of (4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate?
The IUPAC name of (4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate (CID 23172652) is (4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate.
What is the SMILES notation for (4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate?
The canonical SMILES for (4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate is CCCCCCCCCOc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCC)cc3)cc2)cc1.
What is the InChIKey of (4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate?
The InChIKey is MPZIBALFBLXPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O4/c1-3-5-7-9-11-13-15-29-39-34-24-26-35(27-25-34)40-36(37)32-18-16-30(17-19-32)31-20-22-33(23-21-31)38-28-14-12-10-8-6-4-2/h16-27H,3-15,28-29H2,1-2H3.
What are the key properties of (4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate?
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate has a molecular weight of 544.78 g/mol, XLogP of 10.44, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate is sourced from PubChem (CID 23172652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).