(4-phenylphenyl) 4-nonoxybenzoate

C28H32O3 — CID 71386628

IUPAC(4-phenylphenyl) 4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C28H32O3/c1-2-3-4-5-6-7-11-22-30-26-18-16-25(17-19-26)28(29)31-27-20-14-24(15-21-27)23-12-9-8-10-13-23/h8-10,12-21H,2-7,11,22H2,1H3
InChIKeyPSZXUNJOCVDBLM-UHFFFAOYSA-N
MW416.56 g/mol
LogP7.70
Rot. Bonds12

About (4-phenylphenyl) 4-nonoxybenzoate

(4-phenylphenyl) 4-nonoxybenzoate (PubChem CID 71386628) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is (4-phenylphenyl) 4-nonoxybenzoate.

Molecular Properties

Compound Name(4-phenylphenyl) 4-nonoxybenzoate
PubChem CID71386628
Molecular FormulaC28H32O3
Molecular Weight416.56 g/mol
Exact Mass416.24
IUPAC Name(4-phenylphenyl) 4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C28H32O3/c1-2-3-4-5-6-7-11-22-30-26-18-16-25(17-19-26)28(29)31-27-20-14-24(15-21-27)23-12-9-8-10-13-23/h8-10,12-21H,2-7,11,22H2,1H3
InChIKeyPSZXUNJOCVDBLM-UHFFFAOYSA-N
XLogP7.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 57.70
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

phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
[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-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid
CID 19881866
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(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

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 4-nonoxybenzoate?
The IUPAC name of (4-phenylphenyl) 4-nonoxybenzoate (CID 71386628) is (4-phenylphenyl) 4-nonoxybenzoate.
What is the SMILES notation for (4-phenylphenyl) 4-nonoxybenzoate?
The canonical SMILES for (4-phenylphenyl) 4-nonoxybenzoate is CCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of (4-phenylphenyl) 4-nonoxybenzoate?
The InChIKey is PSZXUNJOCVDBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O3/c1-2-3-4-5-6-7-11-22-30-26-18-16-25(17-19-26)28(29)31-27-20-14-24(15-21-27)23-12-9-8-10-13-23/h8-10,12-21H,2-7,11,22H2,1H3.
What are the key properties of (4-phenylphenyl) 4-nonoxybenzoate?
(4-phenylphenyl) 4-nonoxybenzoate has a molecular weight of 416.56 g/mol, XLogP of 7.70, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 4-nonoxybenzoate is sourced from PubChem (CID 71386628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).