[4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate

C28H39ClO3 — CID 139882299

IUPAC[4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate
SMILESCCCCCCOc1ccc(-c2ccc(OC(=O)C(Cl)C(C)CCCC(C)C)cc2)cc1
InChIInChI=1S/C28H39ClO3/c1-5-6-7-8-20-31-25-16-12-23(13-17-25)24-14-18-26(19-15-24)32-28(30)27(29)22(4)11-9-10-21(2)3/h12-19,21-22,27H,5-11,20H2,1-4H3
InChIKeyGBVKYBWANXZXGY-UHFFFAOYSA-N
MW459.07 g/mol
LogP8.29
Rot. Bonds14

About [4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate

[4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate (PubChem CID 139882299) has the molecular formula C28H39ClO3 and a molecular weight of 459.07 g/mol. Its IUPAC name is [4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate.

Molecular Properties

Compound Name[4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate
PubChem CID139882299
Molecular FormulaC28H39ClO3
Molecular Weight459.07 g/mol
Exact Mass458.26
IUPAC Name[4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate
SMILESCCCCCCOc1ccc(-c2ccc(OC(=O)C(Cl)C(C)CCCC(C)C)cc2)cc1
InChIInChI=1S/C28H39ClO3/c1-5-6-7-8-20-31-25-16-12-23(13-17-25)24-14-18-26(19-15-24)32-28(30)27(29)22(4)11-9-10-21(2)3/h12-19,21-22,27H,5-11,20H2,1-4H3
InChIKeyGBVKYBWANXZXGY-UHFFFAOYSA-N
XLogP8.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.07
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

[4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate
CID 54381602
[4-[4-(5-hexyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3,7-dimethyloctanoate
CID 88646410
[4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate
CID 22837086
[4-(4-butoxyphenyl)phenyl] 2-chloro-4-methylpentanoate
CID 54233464
[4-(4-hexadecoxyphenyl)phenyl] 2-fluoro-4-methylpentanoate
CID 54398118
[4-(4-undec-10-enoxyphenyl)phenyl] (2S,3S)-2-chloro-3-methylpentanoate
CID 100938948
[4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 139882355
[4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 88625404
[4-(4-pentadecoxyphenyl)phenyl] 2-bromo-3-methylbutanoate
CID 54441050
[2,3-difluoro-4-(4-octoxyphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 22960043
[4-(2,6-dimethylheptoxycarbonyl)phenyl] 4-undecoxybenzoate
CID 14250991
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate
CID 15745208

Frequently Asked Questions

What is the IUPAC name of [4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate?
The IUPAC name of [4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate (CID 139882299) is [4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate.
What is the SMILES notation for [4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate?
The canonical SMILES for [4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate is CCCCCCOc1ccc(-c2ccc(OC(=O)C(Cl)C(C)CCCC(C)C)cc2)cc1.
What is the InChIKey of [4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate?
The InChIKey is GBVKYBWANXZXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClO3/c1-5-6-7-8-20-31-25-16-12-23(13-17-25)24-14-18-26(19-15-24)32-28(30)27(29)22(4)11-9-10-21(2)3/h12-19,21-22,27H,5-11,20H2,1-4H3.
What are the key properties of [4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate?
[4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate has a molecular weight of 459.07 g/mol, XLogP of 8.29, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate is sourced from PubChem (CID 139882299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).