4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide

C32H26BrFN2O4 — CID 89091112

IUPAC4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1ccc(OCc2ccnc(Br)c2)c(-c2ccc3oc(-c4ccc(F)cc4)c(C=O)c3c2)c1
InChIInChI=1S/C32H26BrFN2O4/c1-19(2)16-36-32(38)23-6-9-28(39-18-20-11-12-35-30(33)13-20)25(15-23)22-5-10-29-26(14-22)27(17-37)31(40-29)21-3-7-24(34)8-4-21/h3-15,17,19H,16,18H2,1-2H3,(H,36,38)
InChIKeyZVTIEELRZFDGHA-UHFFFAOYSA-N
MW601.47 g/mol
LogP7.84
Rot. Bonds9

About 4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide

4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide (PubChem CID 89091112) has the molecular formula C32H26BrFN2O4 and a molecular weight of 601.47 g/mol. Its IUPAC name is 4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide
PubChem CID89091112
Molecular FormulaC32H26BrFN2O4
Molecular Weight601.47 g/mol
Exact Mass600.11
IUPAC Name4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide
SMILESCC(C)CNC(=O)c1ccc(OCc2ccnc(Br)c2)c(-c2ccc3oc(-c4ccc(F)cc4)c(C=O)c3c2)c1
InChIInChI=1S/C32H26BrFN2O4/c1-19(2)16-36-32(38)23-6-9-28(39-18-20-11-12-35-30(33)13-20)25(15-23)22-5-10-29-26(14-22)27(17-37)31(40-29)21-3-7-24(34)8-4-21/h3-15,17,19H,16,18H2,1-2H3,(H,36,38)
InChIKeyZVTIEELRZFDGHA-UHFFFAOYSA-N
XLogP7.84
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.47
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide (CID 89091112) is 4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide is CC(C)CNC(=O)c1ccc(OCc2ccnc(Br)c2)c(-c2ccc3oc(-c4ccc(F)cc4)c(C=O)c3c2)c1.
What is the InChIKey of 4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide?
The InChIKey is ZVTIEELRZFDGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrFN2O4/c1-19(2)16-36-32(38)23-6-9-28(39-18-20-11-12-35-30(33)13-20)25(15-23)22-5-10-29-26(14-22)27(17-37)31(40-29)21-3-7-24(34)8-4-21/h3-15,17,19H,16,18H2,1-2H3,(H,36,38).
What are the key properties of 4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide?
4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide has a molecular weight of 601.47 g/mol, XLogP of 7.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-pyridinyl)methoxy]-3-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 89091112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).