1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one

C36H32FNO4 — CID 58472972

IUPAC1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5cccc(C)n5)CC4)c(OC)cc3C)cc12
InChIInChI=1S/C36H32FNO4/c1-5-29(39)34-28-18-24(11-14-31(28)42-35(34)23-9-12-25(37)13-10-23)26-19-27(32(41-4)17-21(26)2)30(40)20-36(15-16-36)33-8-6-7-22(3)38-33/h6-14,17-19H,5,15-16,20H2,1-4H3
InChIKeyDGVXQEIREKMSEF-UHFFFAOYSA-N
MW561.65 g/mol
LogP8.82
Rot. Bonds9

About 1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one

1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one (PubChem CID 58472972) has the molecular formula C36H32FNO4 and a molecular weight of 561.65 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
PubChem CID58472972
Molecular FormulaC36H32FNO4
Molecular Weight561.65 g/mol
Exact Mass561.23
IUPAC Name1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5cccc(C)n5)CC4)c(OC)cc3C)cc12
InChIInChI=1S/C36H32FNO4/c1-5-29(39)34-28-18-24(11-14-31(28)42-35(34)23-9-12-25(37)13-10-23)26-19-27(32(41-4)17-21(26)2)30(40)20-36(15-16-36)33-8-6-7-22(3)38-33/h6-14,17-19H,5,15-16,20H2,1-4H3
InChIKeyDGVXQEIREKMSEF-UHFFFAOYSA-N
XLogP8.82
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?
The IUPAC name of 1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one (CID 58472972) is 1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?
The canonical SMILES for 1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one is CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5cccc(C)n5)CC4)c(OC)cc3C)cc12.
What is the InChIKey of 1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?
The InChIKey is DGVXQEIREKMSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FNO4/c1-5-29(39)34-28-18-24(11-14-31(28)42-35(34)23-9-12-25(37)13-10-23)26-19-27(32(41-4)17-21(26)2)30(40)20-36(15-16-36)33-8-6-7-22(3)38-33/h6-14,17-19H,5,15-16,20H2,1-4H3.
What are the key properties of 1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?
1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one has a molecular weight of 561.65 g/mol, XLogP of 8.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one is sourced from PubChem (CID 58472972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).