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

C34H28FNO3 — CID 58472720

IUPAC1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ccccn5)CC4)ccc3C)cc12
InChIInChI=1S/C34H28FNO3/c1-3-28(37)32-27-18-23(11-14-30(27)39-33(32)22-9-12-25(35)13-10-22)26-19-24(8-7-21(26)2)29(38)20-34(15-16-34)31-6-4-5-17-36-31/h4-14,17-19H,3,15-16,20H2,1-2H3
InChIKeySSPBHOMZRLHUCA-UHFFFAOYSA-N
MW517.60 g/mol
LogP8.51
Rot. Bonds8

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

1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one (PubChem CID 58472720) has the molecular formula C34H28FNO3 and a molecular weight of 517.60 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
PubChem CID58472720
Molecular FormulaC34H28FNO3
Molecular Weight517.60 g/mol
Exact Mass517.21
IUPAC Name1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ccccn5)CC4)ccc3C)cc12
InChIInChI=1S/C34H28FNO3/c1-3-28(37)32-27-18-23(11-14-30(27)39-33(32)22-9-12-25(35)13-10-22)26-19-24(8-7-21(26)2)29(38)20-34(15-16-34)31-6-4-5-17-36-31/h4-14,17-19H,3,15-16,20H2,1-2H3
InChIKeySSPBHOMZRLHUCA-UHFFFAOYSA-N
XLogP8.51
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?
The IUPAC name of 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one (CID 58472720) is 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?
The canonical SMILES for 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one is CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ccccn5)CC4)ccc3C)cc12.
What is the InChIKey of 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?
The InChIKey is SSPBHOMZRLHUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FNO3/c1-3-28(37)32-27-18-23(11-14-30(27)39-33(32)22-9-12-25(35)13-10-22)26-19-24(8-7-21(26)2)29(38)20-34(15-16-34)31-6-4-5-17-36-31/h4-14,17-19H,3,15-16,20H2,1-2H3.
What are the key properties of 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?
1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one has a molecular weight of 517.60 g/mol, XLogP of 8.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-pyridin-2-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one is sourced from PubChem (CID 58472720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).