[4-(4-octylphenyl)phenyl] 3-chloro-4-(4-pentylphenyl)benzoate

C38H43ClO2 — CID 19846928

IUPAC[4-(4-octylphenyl)phenyl] 3-chloro-4-(4-pentylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(CCCCC)cc4)c(Cl)c3)cc2)cc1
InChIInChI=1S/C38H43ClO2/c1-3-5-7-8-9-11-13-30-14-18-31(19-15-30)32-22-25-35(26-23-32)41-38(40)34-24-27-36(37(39)28-34)33-20-16-29(17-21-33)12-10-6-4-2/h14-28H,3-13H2,1-2H3
InChIKeyOVNUUHKNBXPLSE-UHFFFAOYSA-N
MW567.21 g/mol
LogP11.53
Rot. Bonds15

About [4-(4-octylphenyl)phenyl] 3-chloro-4-(4-pentylphenyl)benzoate

[4-(4-octylphenyl)phenyl] 3-chloro-4-(4-pentylphenyl)benzoate (PubChem CID 19846928) has the molecular formula C38H43ClO2 and a molecular weight of 567.21 g/mol. Its IUPAC name is [4-(4-octylphenyl)phenyl] 3-chloro-4-(4-pentylphenyl)benzoate.

Molecular Properties

Compound Name[4-(4-octylphenyl)phenyl] 3-chloro-4-(4-pentylphenyl)benzoate
PubChem CID19846928
Molecular FormulaC38H43ClO2
Molecular Weight567.21 g/mol
Exact Mass566.30
IUPAC Name[4-(4-octylphenyl)phenyl] 3-chloro-4-(4-pentylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(CCCCC)cc4)c(Cl)c3)cc2)cc1
InChIInChI=1S/C38H43ClO2/c1-3-5-7-8-9-11-13-30-14-18-31(19-15-30)32-22-25-35(26-23-32)41-38(40)34-24-27-36(37(39)28-34)33-20-16-29(17-21-33)12-10-6-4-2/h14-28H,3-13H2,1-2H3
InChIKeyOVNUUHKNBXPLSE-UHFFFAOYSA-N
XLogP11.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.21
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-heptoxyphenyl)phenyl] 3-chloro-4-(4-heptylphenyl)benzoate
CID 19847100
[4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate
CID 19847071
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
CID 102582683
2-chloro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoic acid
CID 21285333
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 158297461
[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246962
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate
CID 21246723

Frequently Asked Questions

What is the IUPAC name of [4-(4-octylphenyl)phenyl] 3-chloro-4-(4-pentylphenyl)benzoate?
The IUPAC name of [4-(4-octylphenyl)phenyl] 3-chloro-4-(4-pentylphenyl)benzoate (CID 19846928) is [4-(4-octylphenyl)phenyl] 3-chloro-4-(4-pentylphenyl)benzoate.
What is the SMILES notation for [4-(4-octylphenyl)phenyl] 3-chloro-4-(4-pentylphenyl)benzoate?
The canonical SMILES for [4-(4-octylphenyl)phenyl] 3-chloro-4-(4-pentylphenyl)benzoate is CCCCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(CCCCC)cc4)c(Cl)c3)cc2)cc1.
What is the InChIKey of [4-(4-octylphenyl)phenyl] 3-chloro-4-(4-pentylphenyl)benzoate?
The InChIKey is OVNUUHKNBXPLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43ClO2/c1-3-5-7-8-9-11-13-30-14-18-31(19-15-30)32-22-25-35(26-23-32)41-38(40)34-24-27-36(37(39)28-34)33-20-16-29(17-21-33)12-10-6-4-2/h14-28H,3-13H2,1-2H3.
What are the key properties of [4-(4-octylphenyl)phenyl] 3-chloro-4-(4-pentylphenyl)benzoate?
[4-(4-octylphenyl)phenyl] 3-chloro-4-(4-pentylphenyl)benzoate has a molecular weight of 567.21 g/mol, XLogP of 11.53, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octylphenyl)phenyl] 3-chloro-4-(4-pentylphenyl)benzoate is sourced from PubChem (CID 19846928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).