[3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl] pyridine-3-carboxylate

C25H24FNO3 — CID 14770403

IUPAC[3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl] pyridine-3-carboxylate
SMILESCc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)C(c1ccc(F)cc1)C(C)(C)O2
InChIInChI=1S/C25H24FNO3/c1-14-15(2)23-20(16(3)22(14)29-24(28)18-7-6-12-27-13-18)21(25(4,5)30-23)17-8-10-19(26)11-9-17/h6-13,21H,1-5H3
InChIKeySPOWPXAKQNRNQS-UHFFFAOYSA-N
MW405.47 g/mol
LogP5.67
Rot. Bonds3

About [3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl] pyridine-3-carboxylate

[3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl] pyridine-3-carboxylate (PubChem CID 14770403) has the molecular formula C25H24FNO3 and a molecular weight of 405.47 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl] pyridine-3-carboxylate
PubChem CID14770403
Molecular FormulaC25H24FNO3
Molecular Weight405.47 g/mol
Exact Mass405.17
IUPAC Name[3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl] pyridine-3-carboxylate
SMILESCc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)C(c1ccc(F)cc1)C(C)(C)O2
InChIInChI=1S/C25H24FNO3/c1-14-15(2)23-20(16(3)22(14)29-24(28)18-7-6-12-27-13-18)21(25(4,5)30-23)17-8-10-19(26)11-9-17/h6-13,21H,1-5H3
InChIKeySPOWPXAKQNRNQS-UHFFFAOYSA-N
XLogP5.67
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.47
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl] pyridine-3-carboxylate?
The IUPAC name of [3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl] pyridine-3-carboxylate (CID 14770403) is [3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl] pyridine-3-carboxylate.
What is the SMILES notation for [3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl] pyridine-3-carboxylate?
The canonical SMILES for [3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl] pyridine-3-carboxylate is Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)C(c1ccc(F)cc1)C(C)(C)O2.
What is the InChIKey of [3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl] pyridine-3-carboxylate?
The InChIKey is SPOWPXAKQNRNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO3/c1-14-15(2)23-20(16(3)22(14)29-24(28)18-7-6-12-27-13-18)21(25(4,5)30-23)17-8-10-19(26)11-9-17/h6-13,21H,1-5H3.
What are the key properties of [3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl] pyridine-3-carboxylate?
[3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl] pyridine-3-carboxylate has a molecular weight of 405.47 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl] pyridine-3-carboxylate is sourced from PubChem (CID 14770403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).