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

C34H29FN2O4 — CID 58472782

IUPAC1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-(1-pyrimidin-4-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ccncn5)CC4)c(OC)cc3C)cc12
InChIInChI=1S/C34H29FN2O4/c1-4-27(38)32-26-16-22(7-10-29(26)41-33(32)21-5-8-23(35)9-6-21)24-17-25(30(40-3)15-20(24)2)28(39)18-34(12-13-34)31-11-14-36-19-37-31/h5-11,14-17,19H,4,12-13,18H2,1-3H3
InChIKeyDMCVXXQVBKQSNY-UHFFFAOYSA-N
MW548.61 g/mol
LogP7.91
Rot. Bonds9

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

1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-(1-pyrimidin-4-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one (PubChem CID 58472782) has the molecular formula C34H29FN2O4 and a molecular weight of 548.61 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-(1-pyrimidin-4-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-(1-pyrimidin-4-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
PubChem CID58472782
Molecular FormulaC34H29FN2O4
Molecular Weight548.61 g/mol
Exact Mass548.21
IUPAC Name1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-(1-pyrimidin-4-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ccncn5)CC4)c(OC)cc3C)cc12
InChIInChI=1S/C34H29FN2O4/c1-4-27(38)32-26-16-22(7-10-29(26)41-33(32)21-5-8-23(35)9-6-21)24-17-25(30(40-3)15-20(24)2)28(39)18-34(12-13-34)31-11-14-36-19-37-31/h5-11,14-17,19H,4,12-13,18H2,1-3H3
InChIKeyDMCVXXQVBKQSNY-UHFFFAOYSA-N
XLogP7.91
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(4-fluorophenyl)-5-[5-[2-[1-(5-fluoropyrimidin-2-yl)cyclopropyl]acetyl]-4-methoxy-2-methylphenyl]-1-benzofuran-3-yl]propan-1-one
CID 58472886
1-[5-[2,4-dimethyl-5-[2-[1-(5-methyl-1,2-oxazol-3-yl)cyclopropyl]acetyl]phenyl]-2-(4-fluorophenyl)-1-benzofuran-3-yl]propan-1-one
CID 58472641
5-[5-[2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]acetyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 58472494
methane;methyl 1-[2-[5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2,4-dimethylphenyl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 162173898
1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
CID 58472524
1-[2-(4-fluorophenyl)-5-[5-[2-(1-isocyanocyclopropyl)acetyl]-2,4-dimethylphenyl]-1-benzofuran-3-yl]propan-1-one
CID 58472857
1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(5-methyl-1,3-oxazol-4-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
CID 58472597
1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(1-methylpyrazol-4-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
CID 58472814
2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[1-(5-methylpyrimidin-2-yl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 53468028
1-[2-(4-fluorophenyl)-5-[2-methyl-5-[2-[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
CID 58472849
4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[(1-pyrimidin-4-ylcyclopropyl)amino]oxymethyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 88915632
1-[2-(4-fluorophenyl)-5-[5-[2-[1-(hydroxymethyl)cyclopropyl]acetyl]-2-methylphenyl]-1-benzofuran-3-yl]propan-1-one;methane
CID 159182005

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-(1-pyrimidin-4-ylcyclopropyl)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-pyrimidin-4-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one (CID 58472782) is 1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-(1-pyrimidin-4-ylcyclopropyl)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-pyrimidin-4-ylcyclopropyl)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-pyrimidin-4-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one is CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5ccncn5)CC4)c(OC)cc3C)cc12.
What is the InChIKey of 1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-(1-pyrimidin-4-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?
The InChIKey is DMCVXXQVBKQSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN2O4/c1-4-27(38)32-26-16-22(7-10-29(26)41-33(32)21-5-8-23(35)9-6-21)24-17-25(30(40-3)15-20(24)2)28(39)18-34(12-13-34)31-11-14-36-19-37-31/h5-11,14-17,19H,4,12-13,18H2,1-3H3.
What are the key properties of 1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-(1-pyrimidin-4-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one?
1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-(1-pyrimidin-4-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one has a molecular weight of 548.61 g/mol, XLogP of 7.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[2-(1-pyrimidin-4-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one is sourced from PubChem (CID 58472782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).