[4-[4-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3-methylpentanoate

C32H40ClNO2 — CID 88640010

IUPAC[4-[4-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3-methylpentanoate
SMILESCCCCCCCCCc1ccc(-c2ccc(-c3ccc(OC(=O)C(Cl)C(C)CC)cc3)cc2)nc1
InChIInChI=1S/C32H40ClNO2/c1-4-6-7-8-9-10-11-12-25-13-22-30(34-23-25)28-16-14-26(15-17-28)27-18-20-29(21-19-27)36-32(35)31(33)24(3)5-2/h13-24,31H,4-12H2,1-3H3
InChIKeyPYFDGBQBAJYIGZ-UHFFFAOYSA-N
MW506.13 g/mol
LogP9.27
Rot. Bonds14

About [4-[4-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3-methylpentanoate

[4-[4-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3-methylpentanoate (PubChem CID 88640010) has the molecular formula C32H40ClNO2 and a molecular weight of 506.13 g/mol. Its IUPAC name is [4-[4-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3-methylpentanoate.

Molecular Properties

Compound Name[4-[4-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3-methylpentanoate
PubChem CID88640010
Molecular FormulaC32H40ClNO2
Molecular Weight506.13 g/mol
Exact Mass505.27
IUPAC Name[4-[4-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3-methylpentanoate
SMILESCCCCCCCCCc1ccc(-c2ccc(-c3ccc(OC(=O)C(Cl)C(C)CC)cc3)cc2)nc1
InChIInChI=1S/C32H40ClNO2/c1-4-6-7-8-9-10-11-12-25-13-22-30(34-23-25)28-16-14-26(15-17-28)27-18-20-29(21-19-27)36-32(35)31(33)24(3)5-2/h13-24,31H,4-12H2,1-3H3
InChIKeyPYFDGBQBAJYIGZ-UHFFFAOYSA-N
XLogP9.27
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.13
LogP ≤ 59.27
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-hexyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3,7-dimethyloctanoate
CID 88646410
[4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 139882355
[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl] (2S,3S)-2-chloro-3-methylpentanoate
CID 57270745
[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
CID 18954347
[4-(5-pentyl-2-pyridinyl)phenyl] pentanoate
CID 70428715
5-heptyl-2-[4-(2-methylbutoxy)phenyl]pyridine
CID 67813109
2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate
CID 14070042
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate
CID 54454849
[4-(4-octoxycarbonyloxyphenyl)phenyl] (2R,3S)-2-chloro-3-methylpentanoate
CID 22837086
(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
CID 3941516
[4-(5-nonylpyrimidin-2-yl)phenyl] 2-chloro-4-methylpentanoate
CID 139882303
5-dodecyl-2-(4-octoxyphenyl)pyridine
CID 139626618

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3-methylpentanoate?
The IUPAC name of [4-[4-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3-methylpentanoate (CID 88640010) is [4-[4-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3-methylpentanoate.
What is the SMILES notation for [4-[4-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3-methylpentanoate?
The canonical SMILES for [4-[4-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3-methylpentanoate is CCCCCCCCCc1ccc(-c2ccc(-c3ccc(OC(=O)C(Cl)C(C)CC)cc3)cc2)nc1.
What is the InChIKey of [4-[4-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3-methylpentanoate?
The InChIKey is PYFDGBQBAJYIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClNO2/c1-4-6-7-8-9-10-11-12-25-13-22-30(34-23-25)28-16-14-26(15-17-28)27-18-20-29(21-19-27)36-32(35)31(33)24(3)5-2/h13-24,31H,4-12H2,1-3H3.
What are the key properties of [4-[4-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3-methylpentanoate?
[4-[4-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3-methylpentanoate has a molecular weight of 506.13 g/mol, XLogP of 9.27, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-chloro-3-methylpentanoate is sourced from PubChem (CID 88640010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).