(4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate

C35H36O5 — CID 15468088

IUPAC(4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OCc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C35H36O5/c1-2-3-4-5-6-10-25-38-32-21-17-29(18-22-32)28-13-15-31(16-14-28)35(37)40-33-23-19-30(20-24-33)34(36)39-26-27-11-8-7-9-12-27/h7-9,11-24H,2-6,10,25-26H2,1H3
InChIKeyCOOXGKVKJIMFFH-UHFFFAOYSA-N
MW536.67 g/mol
LogP8.67
Rot. Bonds14

About (4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate

(4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate (PubChem CID 15468088) has the molecular formula C35H36O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is (4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name(4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate
PubChem CID15468088
Molecular FormulaC35H36O5
Molecular Weight536.67 g/mol
Exact Mass536.26
IUPAC Name(4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OCc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C35H36O5/c1-2-3-4-5-6-10-25-38-32-21-17-29(18-22-32)28-13-15-31(16-14-28)35(37)40-33-23-19-30(20-24-33)34(36)39-26-27-11-8-7-9-12-27/h7-9,11-24H,2-6,10,25-26H2,1H3
InChIKeyCOOXGKVKJIMFFH-UHFFFAOYSA-N
XLogP8.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
[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-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[(4-methoxyphenyl)methoxycarbonyl]phenyl] 4-decoxybenzoate
CID 102503307
decyl 4-(4-benzoyloxyphenyl)benzoate
CID 102207289
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000
(4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate
CID 19181931
[4-(4-decoxyphenyl)phenyl] 4-(chloromethyl)benzoate
CID 129279118
[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate
CID 122226077

Frequently Asked Questions

What is the IUPAC name of (4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate?
The IUPAC name of (4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate (CID 15468088) is (4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate.
What is the SMILES notation for (4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate?
The canonical SMILES for (4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OCc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of (4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate?
The InChIKey is COOXGKVKJIMFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O5/c1-2-3-4-5-6-10-25-38-32-21-17-29(18-22-32)28-13-15-31(16-14-28)35(37)40-33-23-19-30(20-24-33)34(36)39-26-27-11-8-7-9-12-27/h7-9,11-24H,2-6,10,25-26H2,1H3.
What are the key properties of (4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate?
(4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate has a molecular weight of 536.67 g/mol, XLogP of 8.67, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylmethoxycarbonylphenyl) 4-(4-octoxyphenyl)benzoate is sourced from PubChem (CID 15468088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).