[4-[4-(5-hexyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3,7-dimethyloctanoate

C33H42ClNO2 — CID 88646410

IUPAC[4-[4-(5-hexyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3,7-dimethyloctanoate
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(OC(=O)C(Cl)C(C)CCCC(C)C)cc3)cc2)nc1
InChIInChI=1S/C33H42ClNO2/c1-5-6-7-8-12-26-13-22-31(35-23-26)29-16-14-27(15-17-29)28-18-20-30(21-19-28)37-33(36)32(34)25(4)11-9-10-24(2)3/h13-25,32H,5-12H2,1-4H3
InChIKeyAOFCRSXTWQGILL-UHFFFAOYSA-N
MW520.16 g/mol
LogP9.51
Rot. Bonds14

About [4-[4-(5-hexyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3,7-dimethyloctanoate

[4-[4-(5-hexyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3,7-dimethyloctanoate (PubChem CID 88646410) has the molecular formula C33H42ClNO2 and a molecular weight of 520.16 g/mol. Its IUPAC name is [4-[4-(5-hexyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3,7-dimethyloctanoate.

Molecular Properties

Compound Name[4-[4-(5-hexyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3,7-dimethyloctanoate
PubChem CID88646410
Molecular FormulaC33H42ClNO2
Molecular Weight520.16 g/mol
Exact Mass519.29
IUPAC Name[4-[4-(5-hexyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3,7-dimethyloctanoate
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(OC(=O)C(Cl)C(C)CCCC(C)C)cc3)cc2)nc1
InChIInChI=1S/C33H42ClNO2/c1-5-6-7-8-12-26-13-22-31(35-23-26)29-16-14-27(15-17-29)28-18-20-30(21-19-28)37-33(36)32(34)25(4)11-9-10-24(2)3/h13-25,32H,5-12H2,1-4H3
InChIKeyAOFCRSXTWQGILL-UHFFFAOYSA-N
XLogP9.51
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.16
LogP ≤ 59.51
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-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3-methylpentanoate
CID 88640010
[4-(4-hexoxyphenyl)phenyl] 2-chloro-3,7-dimethyloctanoate
CID 139882299
[4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 139882355
[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
CID 18954347
[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl] (2S,3S)-2-chloro-3-methylpentanoate
CID 57270745
[4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate
CID 18945846
[4-(5-octyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)heptanoate
CID 139786540
[4-(5-pentyl-2-pyridinyl)phenyl] pentanoate
CID 70428715
[4-(5-butyl-2-pyridinyl)phenyl] 3-(trifluoromethyl)nonanoate
CID 139786550
[4-(5-nonylpyrimidin-2-yl)phenyl] 2-chloro-4-methylpentanoate
CID 139882303
5-heptyl-2-[4-(2-methylbutoxy)phenyl]pyridine
CID 67813109
(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
CID 3941516

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-hexyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3,7-dimethyloctanoate?
The IUPAC name of [4-[4-(5-hexyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3,7-dimethyloctanoate (CID 88646410) is [4-[4-(5-hexyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3,7-dimethyloctanoate.
What is the SMILES notation for [4-[4-(5-hexyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3,7-dimethyloctanoate?
The canonical SMILES for [4-[4-(5-hexyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3,7-dimethyloctanoate is CCCCCCc1ccc(-c2ccc(-c3ccc(OC(=O)C(Cl)C(C)CCCC(C)C)cc3)cc2)nc1.
What is the InChIKey of [4-[4-(5-hexyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3,7-dimethyloctanoate?
The InChIKey is AOFCRSXTWQGILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClNO2/c1-5-6-7-8-12-26-13-22-31(35-23-26)29-16-14-27(15-17-29)28-18-20-30(21-19-28)37-33(36)32(34)25(4)11-9-10-24(2)3/h13-25,32H,5-12H2,1-4H3.
What are the key properties of [4-[4-(5-hexyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3,7-dimethyloctanoate?
[4-[4-(5-hexyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3,7-dimethyloctanoate has a molecular weight of 520.16 g/mol, XLogP of 9.51, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-hexyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3,7-dimethyloctanoate is sourced from PubChem (CID 88646410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).