(4-decoxy-2,3-difluorophenyl) 5-heptylpyridine-2-carboxylate

C29H41F2NO3 — CID 14495708

IUPAC(4-decoxy-2,3-difluorophenyl) 5-heptylpyridine-2-carboxylate
SMILESCCCCCCCCCCOc1ccc(OC(=O)c2ccc(CCCCCCC)cn2)c(F)c1F
InChIInChI=1S/C29H41F2NO3/c1-3-5-7-9-10-11-13-15-21-34-25-19-20-26(28(31)27(25)30)35-29(33)24-18-17-23(22-32-24)16-14-12-8-6-4-2/h17-20,22H,3-16,21H2,1-2H3
InChIKeyZQJCYDDRFFCCBP-UHFFFAOYSA-N
MW489.65 g/mol
LogP8.61
Rot. Bonds18

About (4-decoxy-2,3-difluorophenyl) 5-heptylpyridine-2-carboxylate

(4-decoxy-2,3-difluorophenyl) 5-heptylpyridine-2-carboxylate (PubChem CID 14495708) has the molecular formula C29H41F2NO3 and a molecular weight of 489.65 g/mol. Its IUPAC name is (4-decoxy-2,3-difluorophenyl) 5-heptylpyridine-2-carboxylate.

Molecular Properties

Compound Name(4-decoxy-2,3-difluorophenyl) 5-heptylpyridine-2-carboxylate
PubChem CID14495708
Molecular FormulaC29H41F2NO3
Molecular Weight489.65 g/mol
Exact Mass489.31
IUPAC Name(4-decoxy-2,3-difluorophenyl) 5-heptylpyridine-2-carboxylate
SMILESCCCCCCCCCCOc1ccc(OC(=O)c2ccc(CCCCCCC)cn2)c(F)c1F
InChIInChI=1S/C29H41F2NO3/c1-3-5-7-9-10-11-13-15-21-34-25-19-20-26(28(31)27(25)30)35-29(33)24-18-17-23(22-32-24)16-14-12-8-6-4-2/h17-20,22H,3-16,21H2,1-2H3
InChIKeyZQJCYDDRFFCCBP-UHFFFAOYSA-N
XLogP8.61
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.65
LogP ≤ 58.61
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-decoxy-2,3-difluorophenyl) 5-heptylpyridine-2-carboxylate?
The IUPAC name of (4-decoxy-2,3-difluorophenyl) 5-heptylpyridine-2-carboxylate (CID 14495708) is (4-decoxy-2,3-difluorophenyl) 5-heptylpyridine-2-carboxylate.
What is the SMILES notation for (4-decoxy-2,3-difluorophenyl) 5-heptylpyridine-2-carboxylate?
The canonical SMILES for (4-decoxy-2,3-difluorophenyl) 5-heptylpyridine-2-carboxylate is CCCCCCCCCCOc1ccc(OC(=O)c2ccc(CCCCCCC)cn2)c(F)c1F.
What is the InChIKey of (4-decoxy-2,3-difluorophenyl) 5-heptylpyridine-2-carboxylate?
The InChIKey is ZQJCYDDRFFCCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F2NO3/c1-3-5-7-9-10-11-13-15-21-34-25-19-20-26(28(31)27(25)30)35-29(33)24-18-17-23(22-32-24)16-14-12-8-6-4-2/h17-20,22H,3-16,21H2,1-2H3.
What are the key properties of (4-decoxy-2,3-difluorophenyl) 5-heptylpyridine-2-carboxylate?
(4-decoxy-2,3-difluorophenyl) 5-heptylpyridine-2-carboxylate has a molecular weight of 489.65 g/mol, XLogP of 8.61, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decoxy-2,3-difluorophenyl) 5-heptylpyridine-2-carboxylate is sourced from PubChem (CID 14495708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).