5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-2-(oxolan-3-ylmethoxy)-N-(1-pyridin-2-ylcyclopropyl)benzamide

C36H31FN2O5 — CID 88900711

IUPAC5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-2-(oxolan-3-ylmethoxy)-N-(1-pyridin-2-ylcyclopropyl)benzamide
SMILESCc1cc(OCC2CCOC2)c(C(=O)NC2(c3ccccn3)CC2)cc1-c1ccc2oc(-c3ccc(F)cc3)c(C=O)c2c1
InChIInChI=1S/C36H31FN2O5/c1-22-16-32(43-21-23-11-15-42-20-23)29(35(41)39-36(12-13-36)33-4-2-3-14-38-33)18-27(22)25-7-10-31-28(17-25)30(19-40)34(44-31)24-5-8-26(37)9-6-24/h2-10,14,16-19,23H,11-13,15,20-21H2,1H3,(H,39,41)
InChIKeyNILDMGXQIODWLS-UHFFFAOYSA-N
MW590.65 g/mol
LogP7.26
Rot. Bonds9

About 5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-2-(oxolan-3-ylmethoxy)-N-(1-pyridin-2-ylcyclopropyl)benzamide

5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-2-(oxolan-3-ylmethoxy)-N-(1-pyridin-2-ylcyclopropyl)benzamide (PubChem CID 88900711) has the molecular formula C36H31FN2O5 and a molecular weight of 590.65 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-2-(oxolan-3-ylmethoxy)-N-(1-pyridin-2-ylcyclopropyl)benzamide.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-2-(oxolan-3-ylmethoxy)-N-(1-pyridin-2-ylcyclopropyl)benzamide
PubChem CID88900711
Molecular FormulaC36H31FN2O5
Molecular Weight590.65 g/mol
Exact Mass590.22
IUPAC Name5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-2-(oxolan-3-ylmethoxy)-N-(1-pyridin-2-ylcyclopropyl)benzamide
SMILESCc1cc(OCC2CCOC2)c(C(=O)NC2(c3ccccn3)CC2)cc1-c1ccc2oc(-c3ccc(F)cc3)c(C=O)c2c1
InChIInChI=1S/C36H31FN2O5/c1-22-16-32(43-21-23-11-15-42-20-23)29(35(41)39-36(12-13-36)33-4-2-3-14-38-33)18-27(22)25-7-10-31-28(17-25)30(19-40)34(44-31)24-5-8-26(37)9-6-24/h2-10,14,16-19,23H,11-13,15,20-21H2,1H3,(H,39,41)
InChIKeyNILDMGXQIODWLS-UHFFFAOYSA-N
XLogP7.26
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.65
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-2-(oxolan-3-ylmethoxy)-N-(1-pyridin-2-ylcyclopropyl)benzamide?
The IUPAC name of 5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-2-(oxolan-3-ylmethoxy)-N-(1-pyridin-2-ylcyclopropyl)benzamide (CID 88900711) is 5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-2-(oxolan-3-ylmethoxy)-N-(1-pyridin-2-ylcyclopropyl)benzamide.
What is the SMILES notation for 5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-2-(oxolan-3-ylmethoxy)-N-(1-pyridin-2-ylcyclopropyl)benzamide?
The canonical SMILES for 5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-2-(oxolan-3-ylmethoxy)-N-(1-pyridin-2-ylcyclopropyl)benzamide is Cc1cc(OCC2CCOC2)c(C(=O)NC2(c3ccccn3)CC2)cc1-c1ccc2oc(-c3ccc(F)cc3)c(C=O)c2c1.
What is the InChIKey of 5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-2-(oxolan-3-ylmethoxy)-N-(1-pyridin-2-ylcyclopropyl)benzamide?
The InChIKey is NILDMGXQIODWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN2O5/c1-22-16-32(43-21-23-11-15-42-20-23)29(35(41)39-36(12-13-36)33-4-2-3-14-38-33)18-27(22)25-7-10-31-28(17-25)30(19-40)34(44-31)24-5-8-26(37)9-6-24/h2-10,14,16-19,23H,11-13,15,20-21H2,1H3,(H,39,41).
What are the key properties of 5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-2-(oxolan-3-ylmethoxy)-N-(1-pyridin-2-ylcyclopropyl)benzamide?
5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-2-(oxolan-3-ylmethoxy)-N-(1-pyridin-2-ylcyclopropyl)benzamide has a molecular weight of 590.65 g/mol, XLogP of 7.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-2-(oxolan-3-ylmethoxy)-N-(1-pyridin-2-ylcyclopropyl)benzamide is sourced from PubChem (CID 88900711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).