[4-[5-(4-decoxy-3-fluorophenyl)-2-pyridinyl]-3-fluorophenyl] 2,6-dimethylheptanoate

C36H47F2NO3 — CID 19700143

IUPAC[4-[5-(4-decoxy-3-fluorophenyl)-2-pyridinyl]-3-fluorophenyl] 2,6-dimethylheptanoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OC(=O)C(C)CCCC(C)C)cc3F)nc2)cc1F
InChIInChI=1S/C36H47F2NO3/c1-5-6-7-8-9-10-11-12-22-41-35-21-17-28(23-33(35)38)29-16-20-34(39-25-29)31-19-18-30(24-32(31)37)42-36(40)27(4)15-13-14-26(2)3/h16-21,23-27H,5-15,22H2,1-4H3
InChIKeyVPDQMQVYXUPXCT-UHFFFAOYSA-N
MW579.77 g/mol
LogP10.58
Rot. Bonds18

About [4-[5-(4-decoxy-3-fluorophenyl)-2-pyridinyl]-3-fluorophenyl] 2,6-dimethylheptanoate

[4-[5-(4-decoxy-3-fluorophenyl)-2-pyridinyl]-3-fluorophenyl] 2,6-dimethylheptanoate (PubChem CID 19700143) has the molecular formula C36H47F2NO3 and a molecular weight of 579.77 g/mol. Its IUPAC name is [4-[5-(4-decoxy-3-fluorophenyl)-2-pyridinyl]-3-fluorophenyl] 2,6-dimethylheptanoate.

Molecular Properties

Compound Name[4-[5-(4-decoxy-3-fluorophenyl)-2-pyridinyl]-3-fluorophenyl] 2,6-dimethylheptanoate
PubChem CID19700143
Molecular FormulaC36H47F2NO3
Molecular Weight579.77 g/mol
Exact Mass579.35
IUPAC Name[4-[5-(4-decoxy-3-fluorophenyl)-2-pyridinyl]-3-fluorophenyl] 2,6-dimethylheptanoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OC(=O)C(C)CCCC(C)C)cc3F)nc2)cc1F
InChIInChI=1S/C36H47F2NO3/c1-5-6-7-8-9-10-11-12-22-41-35-21-17-28(23-33(35)38)29-16-20-34(39-25-29)31-19-18-30(24-32(31)37)42-36(40)27(4)15-13-14-26(2)3/h16-21,23-27H,5-15,22H2,1-4H3
InChIKeyVPDQMQVYXUPXCT-UHFFFAOYSA-N
XLogP10.58
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.77
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-decoxy-3-fluorophenyl)-2-pyridinyl]-3-fluorophenyl] 2,6-dimethylheptanoate?
The IUPAC name of [4-[5-(4-decoxy-3-fluorophenyl)-2-pyridinyl]-3-fluorophenyl] 2,6-dimethylheptanoate (CID 19700143) is [4-[5-(4-decoxy-3-fluorophenyl)-2-pyridinyl]-3-fluorophenyl] 2,6-dimethylheptanoate.
What is the SMILES notation for [4-[5-(4-decoxy-3-fluorophenyl)-2-pyridinyl]-3-fluorophenyl] 2,6-dimethylheptanoate?
The canonical SMILES for [4-[5-(4-decoxy-3-fluorophenyl)-2-pyridinyl]-3-fluorophenyl] 2,6-dimethylheptanoate is CCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OC(=O)C(C)CCCC(C)C)cc3F)nc2)cc1F.
What is the InChIKey of [4-[5-(4-decoxy-3-fluorophenyl)-2-pyridinyl]-3-fluorophenyl] 2,6-dimethylheptanoate?
The InChIKey is VPDQMQVYXUPXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F2NO3/c1-5-6-7-8-9-10-11-12-22-41-35-21-17-28(23-33(35)38)29-16-20-34(39-25-29)31-19-18-30(24-32(31)37)42-36(40)27(4)15-13-14-26(2)3/h16-21,23-27H,5-15,22H2,1-4H3.
What are the key properties of [4-[5-(4-decoxy-3-fluorophenyl)-2-pyridinyl]-3-fluorophenyl] 2,6-dimethylheptanoate?
[4-[5-(4-decoxy-3-fluorophenyl)-2-pyridinyl]-3-fluorophenyl] 2,6-dimethylheptanoate has a molecular weight of 579.77 g/mol, XLogP of 10.58, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-decoxy-3-fluorophenyl)-2-pyridinyl]-3-fluorophenyl] 2,6-dimethylheptanoate is sourced from PubChem (CID 19700143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).