[4-(5-octyl-2-pyridinyl)phenyl] 2,3-difluoro-4-nonylbenzoate

C35H45F2NO2 — CID 19746955

IUPAC[4-(5-octyl-2-pyridinyl)phenyl] 2,3-difluoro-4-nonylbenzoate
SMILESCCCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(CCCCCCCC)cn3)cc2)c(F)c1F
InChIInChI=1S/C35H45F2NO2/c1-3-5-7-9-11-13-15-17-29-21-24-31(34(37)33(29)36)35(39)40-30-22-19-28(20-23-30)32-25-18-27(26-38-32)16-14-12-10-8-6-4-2/h18-26H,3-17H2,1-2H3
InChIKeyHNRCQIOLFHPREU-UHFFFAOYSA-N
MW549.75 g/mol
LogP10.44
Rot. Bonds18

About [4-(5-octyl-2-pyridinyl)phenyl] 2,3-difluoro-4-nonylbenzoate

[4-(5-octyl-2-pyridinyl)phenyl] 2,3-difluoro-4-nonylbenzoate (PubChem CID 19746955) has the molecular formula C35H45F2NO2 and a molecular weight of 549.75 g/mol. Its IUPAC name is [4-(5-octyl-2-pyridinyl)phenyl] 2,3-difluoro-4-nonylbenzoate.

Molecular Properties

Compound Name[4-(5-octyl-2-pyridinyl)phenyl] 2,3-difluoro-4-nonylbenzoate
PubChem CID19746955
Molecular FormulaC35H45F2NO2
Molecular Weight549.75 g/mol
Exact Mass549.34
IUPAC Name[4-(5-octyl-2-pyridinyl)phenyl] 2,3-difluoro-4-nonylbenzoate
SMILESCCCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(CCCCCCCC)cn3)cc2)c(F)c1F
InChIInChI=1S/C35H45F2NO2/c1-3-5-7-9-11-13-15-17-29-21-24-31(34(37)33(29)36)35(39)40-30-22-19-28(20-23-30)32-25-18-27(26-38-32)16-14-12-10-8-6-4-2/h18-26H,3-17H2,1-2H3
InChIKeyHNRCQIOLFHPREU-UHFFFAOYSA-N
XLogP10.44
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.75
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(5-octyl-2-pyridinyl)phenyl] 2,3-difluoro-4-nonylbenzoate?
The IUPAC name of [4-(5-octyl-2-pyridinyl)phenyl] 2,3-difluoro-4-nonylbenzoate (CID 19746955) is [4-(5-octyl-2-pyridinyl)phenyl] 2,3-difluoro-4-nonylbenzoate.
What is the SMILES notation for [4-(5-octyl-2-pyridinyl)phenyl] 2,3-difluoro-4-nonylbenzoate?
The canonical SMILES for [4-(5-octyl-2-pyridinyl)phenyl] 2,3-difluoro-4-nonylbenzoate is CCCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(CCCCCCCC)cn3)cc2)c(F)c1F.
What is the InChIKey of [4-(5-octyl-2-pyridinyl)phenyl] 2,3-difluoro-4-nonylbenzoate?
The InChIKey is HNRCQIOLFHPREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F2NO2/c1-3-5-7-9-11-13-15-17-29-21-24-31(34(37)33(29)36)35(39)40-30-22-19-28(20-23-30)32-25-18-27(26-38-32)16-14-12-10-8-6-4-2/h18-26H,3-17H2,1-2H3.
What are the key properties of [4-(5-octyl-2-pyridinyl)phenyl] 2,3-difluoro-4-nonylbenzoate?
[4-(5-octyl-2-pyridinyl)phenyl] 2,3-difluoro-4-nonylbenzoate has a molecular weight of 549.75 g/mol, XLogP of 10.44, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-octyl-2-pyridinyl)phenyl] 2,3-difluoro-4-nonylbenzoate is sourced from PubChem (CID 19746955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).