pentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate

C32H40O3 — CID 54473439

IUPACpentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)OC(C)CCC)cc2-c2ccccc2)cc1
InChIInChI=1S/C32H40O3/c1-4-6-7-8-9-13-23-34-29-20-17-27(18-21-29)30-22-19-28(32(33)35-25(3)14-5-2)24-31(30)26-15-11-10-12-16-26/h10-12,15-22,24-25H,4-9,13-14,23H2,1-3H3
InChIKeyXJWXBRDRNYIRCJ-UHFFFAOYSA-N
MW472.67 g/mol
LogP9.11
Rot. Bonds14

About pentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate

pentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate (PubChem CID 54473439) has the molecular formula C32H40O3 and a molecular weight of 472.67 g/mol. Its IUPAC name is pentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate.

Molecular Properties

Compound Namepentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate
PubChem CID54473439
Molecular FormulaC32H40O3
Molecular Weight472.67 g/mol
Exact Mass472.30
IUPAC Namepentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)OC(C)CCC)cc2-c2ccccc2)cc1
InChIInChI=1S/C32H40O3/c1-4-6-7-8-9-13-23-34-29-20-17-27(18-21-29)30-22-19-28(32(33)35-25(3)14-5-2)24-31(30)26-15-11-10-12-16-26/h10-12,15-22,24-25H,4-9,13-14,23H2,1-3H3
InChIKeyXJWXBRDRNYIRCJ-UHFFFAOYSA-N
XLogP9.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hexoxyphenyl)-4-(4-octoxyphenyl)benzoic acid
CID 154106554
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
[4-(4-pentan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 102398510
3-[4-[(2S)-2-heptanoyloxypropoxy]phenyl]-4-(4-octoxyphenyl)benzoic acid
CID 18646103
pentan-2-yl 2-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18950141
[(2R)-1,1,1-trifluorooctan-2-yl] 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate
CID 22854882
1,1,1-trifluorooctan-2-yl 4-(5-octylperoxycarbonyl-2-phenylphenyl)benzoate
CID 19918864
4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
CID 67789630
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate?
The IUPAC name of pentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate (CID 54473439) is pentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate.
What is the SMILES notation for pentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate?
The canonical SMILES for pentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)OC(C)CCC)cc2-c2ccccc2)cc1.
What is the InChIKey of pentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate?
The InChIKey is XJWXBRDRNYIRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O3/c1-4-6-7-8-9-13-23-34-29-20-17-27(18-21-29)30-22-19-28(32(33)35-25(3)14-5-2)24-31(30)26-15-11-10-12-16-26/h10-12,15-22,24-25H,4-9,13-14,23H2,1-3H3.
What are the key properties of pentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate?
pentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate has a molecular weight of 472.67 g/mol, XLogP of 9.11, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 4-(4-octoxyphenyl)-3-phenylbenzoate is sourced from PubChem (CID 54473439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).