[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate

C31H39NO3 — CID 139624084

IUPAC[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
SMILESCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCC)cc3)cn2)cc1
InChIInChI=1S/C31H39NO3/c1-3-5-7-9-11-23-34-28-19-17-26(18-20-28)30-22-21-29(24-32-30)35-31(33)27-15-13-25(14-16-27)12-10-8-6-4-2/h13-22,24H,3-12,23H2,1-2H3
InChIKeyCNARGTRPEZVPRL-UHFFFAOYSA-N
MW473.66 g/mol
LogP8.44
Rot. Bonds15

About [6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate

[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate (PubChem CID 139624084) has the molecular formula C31H39NO3 and a molecular weight of 473.66 g/mol. Its IUPAC name is [6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate.

Molecular Properties

Compound Name[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
PubChem CID139624084
Molecular FormulaC31H39NO3
Molecular Weight473.66 g/mol
Exact Mass473.29
IUPAC Name[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
SMILESCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCC)cc3)cn2)cc1
InChIInChI=1S/C31H39NO3/c1-3-5-7-9-11-23-34-28-19-17-26(18-20-28)30-22-21-29(24-32-30)35-31(33)27-15-13-25(14-16-27)12-10-8-6-4-2/h13-22,24H,3-12,23H2,1-2H3
InChIKeyCNARGTRPEZVPRL-UHFFFAOYSA-N
XLogP8.44
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-(4-butoxyphenyl)-3-pyridinyl] 4-nonylbenzoate
CID 139624220
[6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624157
[4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate
CID 139624097
[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate
CID 139624208
[4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate
CID 139624169
[6-(4-butoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624232
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
CID 3941516
[4-[5-(hexoxymethyl)-2-pyridinyl]phenyl] 4-octylbenzoate
CID 139624183
[4-[5-(octoxymethyl)-2-pyridinyl]phenyl] 4-nonylbenzoate
CID 139624062
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347

Frequently Asked Questions

What is the IUPAC name of [6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate?
The IUPAC name of [6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate (CID 139624084) is [6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate.
What is the SMILES notation for [6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate?
The canonical SMILES for [6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate is CCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCC)cc3)cn2)cc1.
What is the InChIKey of [6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate?
The InChIKey is CNARGTRPEZVPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO3/c1-3-5-7-9-11-23-34-28-19-17-26(18-20-28)30-22-21-29(24-32-30)35-31(33)27-15-13-25(14-16-27)12-10-8-6-4-2/h13-22,24H,3-12,23H2,1-2H3.
What are the key properties of [6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate?
[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate has a molecular weight of 473.66 g/mol, XLogP of 8.44, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate is sourced from PubChem (CID 139624084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).