[4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate

C25H33ClO2 — CID 139882355

IUPAC[4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate
SMILESCCCCCCCc1ccc(-c2ccc(OC(=O)C(Cl)C(C)CC)cc2)cc1
InChIInChI=1S/C25H33ClO2/c1-4-6-7-8-9-10-20-11-13-21(14-12-20)22-15-17-23(18-16-22)28-25(27)24(26)19(3)5-2/h11-19,24H,4-10H2,1-3H3
InChIKeyHSMIGCHIPJVECP-UHFFFAOYSA-N
MW400.99 g/mol
LogP7.43
Rot. Bonds11

About [4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate

[4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate (PubChem CID 139882355) has the molecular formula C25H33ClO2 and a molecular weight of 400.99 g/mol. Its IUPAC name is [4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate.

Molecular Properties

Compound Name[4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate
PubChem CID139882355
Molecular FormulaC25H33ClO2
Molecular Weight400.99 g/mol
Exact Mass400.22
IUPAC Name[4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate
SMILESCCCCCCCc1ccc(-c2ccc(OC(=O)C(Cl)C(C)CC)cc2)cc1
InChIInChI=1S/C25H33ClO2/c1-4-6-7-8-9-10-20-11-13-21(14-12-20)22-15-17-23(18-16-22)28-25(27)24(26)19(3)5-2/h11-19,24H,4-10H2,1-3H3
InChIKeyHSMIGCHIPJVECP-UHFFFAOYSA-N
XLogP7.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.99
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate 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-[4-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3-methylpentanoate
CID 88640010
[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl] (2S,3S)-2-chloro-3-methylpentanoate
CID 57270745
[4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate
CID 22837086
[4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 88625404
[4-[4-(5-hexyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3,7-dimethyloctanoate
CID 88646410
bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515
[4-(4-nonylphenyl)phenyl] hydrogen carbonate
CID 67830948
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate
CID 54454849
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
[4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate
CID 139882299
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-(4-octylphenyl)phenyl] prop-2-enoate
CID 20751952

Frequently Asked Questions

What is the IUPAC name of [4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate?
The IUPAC name of [4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate (CID 139882355) is [4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate.
What is the SMILES notation for [4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate?
The canonical SMILES for [4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate is CCCCCCCc1ccc(-c2ccc(OC(=O)C(Cl)C(C)CC)cc2)cc1.
What is the InChIKey of [4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate?
The InChIKey is HSMIGCHIPJVECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClO2/c1-4-6-7-8-9-10-20-11-13-21(14-12-20)22-15-17-23(18-16-22)28-25(27)24(26)19(3)5-2/h11-19,24H,4-10H2,1-3H3.
What are the key properties of [4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate?
[4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate has a molecular weight of 400.99 g/mol, XLogP of 7.43, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate is sourced from PubChem (CID 139882355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).