[4-(4-heptoxyphenyl)phenyl] 3-chloro-4-(4-heptylphenyl)benzoate

C39H45ClO3 — CID 19847100

IUPAC[4-(4-heptoxyphenyl)phenyl] 3-chloro-4-(4-heptylphenyl)benzoate
SMILESCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(CCCCCCC)cc4)c(Cl)c3)cc2)cc1
InChIInChI=1S/C39H45ClO3/c1-3-5-7-9-11-13-30-14-16-33(17-15-30)37-27-22-34(29-38(37)40)39(41)43-36-25-20-32(21-26-36)31-18-23-35(24-19-31)42-28-12-10-8-6-4-2/h14-27,29H,3-13,28H2,1-2H3
InChIKeyAXVBRIMBGLAIKQ-UHFFFAOYSA-N
MW597.24 g/mol
LogP11.76
Rot. Bonds17

About [4-(4-heptoxyphenyl)phenyl] 3-chloro-4-(4-heptylphenyl)benzoate

[4-(4-heptoxyphenyl)phenyl] 3-chloro-4-(4-heptylphenyl)benzoate (PubChem CID 19847100) has the molecular formula C39H45ClO3 and a molecular weight of 597.24 g/mol. Its IUPAC name is [4-(4-heptoxyphenyl)phenyl] 3-chloro-4-(4-heptylphenyl)benzoate.

Molecular Properties

Compound Name[4-(4-heptoxyphenyl)phenyl] 3-chloro-4-(4-heptylphenyl)benzoate
PubChem CID19847100
Molecular FormulaC39H45ClO3
Molecular Weight597.24 g/mol
Exact Mass596.31
IUPAC Name[4-(4-heptoxyphenyl)phenyl] 3-chloro-4-(4-heptylphenyl)benzoate
SMILESCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(CCCCCCC)cc4)c(Cl)c3)cc2)cc1
InChIInChI=1S/C39H45ClO3/c1-3-5-7-9-11-13-30-14-16-33(17-15-30)37-27-22-34(29-38(37)40)39(41)43-36-25-20-32(21-26-36)31-18-23-35(24-19-31)42-28-12-10-8-6-4-2/h14-27,29H,3-13,28H2,1-2H3
InChIKeyAXVBRIMBGLAIKQ-UHFFFAOYSA-N
XLogP11.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.24
LogP ≤ 511.76
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

[4-(4-octylphenyl)phenyl] 3-chloro-4-(4-pentylphenyl)benzoate
CID 19846928
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
[4-(4-octoxyphenyl)phenyl] 3-chloro-4-pentoxybenzoate
CID 19847048
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
[4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate
CID 19847071
(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
CID 162088804
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307

Frequently Asked Questions

What is the IUPAC name of [4-(4-heptoxyphenyl)phenyl] 3-chloro-4-(4-heptylphenyl)benzoate?
The IUPAC name of [4-(4-heptoxyphenyl)phenyl] 3-chloro-4-(4-heptylphenyl)benzoate (CID 19847100) is [4-(4-heptoxyphenyl)phenyl] 3-chloro-4-(4-heptylphenyl)benzoate.
What is the SMILES notation for [4-(4-heptoxyphenyl)phenyl] 3-chloro-4-(4-heptylphenyl)benzoate?
The canonical SMILES for [4-(4-heptoxyphenyl)phenyl] 3-chloro-4-(4-heptylphenyl)benzoate is CCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(CCCCCCC)cc4)c(Cl)c3)cc2)cc1.
What is the InChIKey of [4-(4-heptoxyphenyl)phenyl] 3-chloro-4-(4-heptylphenyl)benzoate?
The InChIKey is AXVBRIMBGLAIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45ClO3/c1-3-5-7-9-11-13-30-14-16-33(17-15-30)37-27-22-34(29-38(37)40)39(41)43-36-25-20-32(21-26-36)31-18-23-35(24-19-31)42-28-12-10-8-6-4-2/h14-27,29H,3-13,28H2,1-2H3.
What are the key properties of [4-(4-heptoxyphenyl)phenyl] 3-chloro-4-(4-heptylphenyl)benzoate?
[4-(4-heptoxyphenyl)phenyl] 3-chloro-4-(4-heptylphenyl)benzoate has a molecular weight of 597.24 g/mol, XLogP of 11.76, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-heptoxyphenyl)phenyl] 3-chloro-4-(4-heptylphenyl)benzoate is sourced from PubChem (CID 19847100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).