1-[5-[2,4-dimethyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one

C35H30FNO3 — CID 58472718

IUPAC1-[5-[2,4-dimethyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ccccn5)CC4)c(C)cc3C)cc12
InChIInChI=1S/C35H30FNO3/c1-4-29(38)33-28-18-24(10-13-31(28)40-34(33)23-8-11-25(36)12-9-23)26-19-27(22(3)17-21(26)2)30(39)20-35(14-15-35)32-7-5-6-16-37-32/h5-13,16-19H,4,14-15,20H2,1-3H3
InChIKeySYSAHLVFDLPBEM-UHFFFAOYSA-N
MW531.63 g/mol
LogP8.82
Rot. Bonds8

About 1-[5-[2,4-dimethyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one

1-[5-[2,4-dimethyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one (PubChem CID 58472718) has the molecular formula C35H30FNO3 and a molecular weight of 531.63 g/mol. Its IUPAC name is 1-[5-[2,4-dimethyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-[2,4-dimethyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one
PubChem CID58472718
Molecular FormulaC35H30FNO3
Molecular Weight531.63 g/mol
Exact Mass531.22
IUPAC Name1-[5-[2,4-dimethyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ccccn5)CC4)c(C)cc3C)cc12
InChIInChI=1S/C35H30FNO3/c1-4-29(38)33-28-18-24(10-13-31(28)40-34(33)23-8-11-25(36)12-9-23)26-19-27(22(3)17-21(26)2)30(39)20-35(14-15-35)32-7-5-6-16-37-32/h5-13,16-19H,4,14-15,20H2,1-3H3
InChIKeySYSAHLVFDLPBEM-UHFFFAOYSA-N
XLogP8.82
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[5-[2,4-dimethyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one with MolForge

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Related Compounds

2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-4-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275494
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275242
2-(4-fluorophenyl)-N-methyl-5-[3-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275359
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275372
2-(4-Fluorophenyl)-N-methyl-5-(2-methyl-5-(1-(pyrazin-2-yl)cyclopropylcarbamoyl)phenyl)benzofuran-3-carboxamide
CID 59505132
Inicarone
CID 65811
(4-Methoxyphenyl)-[2-(4-methoxyphenyl)-5-(6-methoxy-3-pyridinyl)-1-benzofuran-3-yl]methanone
CID 24747827
Isupsl-cho-2-120-S1-2
CID 24747885
N-[[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]dibenzofuran-3-carboxamide
CID 134142008
N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]dibenzofuran-3-carboxamide
CID 134150726
6,6-Dimethyl-3-[2-[4-[(1-methylcyclopropyl)methoxy]-2-pyridinyl]ethynyl]-8-(2-morpholin-4-ylethoxy)naphtho[3,2-b][1]benzofuran-11-one
CID 168287580
4-fluoro-5-(3-fluoro-2-methyl-5-(3-(pyridin-2-yl)oxetan-3-ylcarbamoyl)phenyl)-2-(4-fluorophenyl)-N-methylbenzofuran-3-carboxamide
CID 57336793

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2,4-dimethyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one?
The IUPAC name of 1-[5-[2,4-dimethyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one (CID 58472718) is 1-[5-[2,4-dimethyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one.
What is the SMILES notation for 1-[5-[2,4-dimethyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one?
The canonical SMILES for 1-[5-[2,4-dimethyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one is CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ccccn5)CC4)c(C)cc3C)cc12.
What is the InChIKey of 1-[5-[2,4-dimethyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one?
The InChIKey is SYSAHLVFDLPBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FNO3/c1-4-29(38)33-28-18-24(10-13-31(28)40-34(33)23-8-11-25(36)12-9-23)26-19-27(22(3)17-21(26)2)30(39)20-35(14-15-35)32-7-5-6-16-37-32/h5-13,16-19H,4,14-15,20H2,1-3H3.
What are the key properties of 1-[5-[2,4-dimethyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one?
1-[5-[2,4-dimethyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one has a molecular weight of 531.63 g/mol, XLogP of 8.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2,4-dimethyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one is sourced from PubChem (CID 58472718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).