1-[2-(4-fluorophenyl)-5-[5-[2-[1-(hydroxymethyl)cyclopropyl]acetyl]-2-methylphenyl]-1-benzofuran-3-yl]propan-1-one;methane

C31H31FO4 — CID 159182005

IUPAC1-[2-(4-fluorophenyl)-5-[5-[2-[1-(hydroxymethyl)cyclopropyl]acetyl]-2-methylphenyl]-1-benzofuran-3-yl]propan-1-one;methane
SMILESC.CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(CO)CC4)ccc3C)cc12
InChIInChI=1S/C30H27FO4.CH4/c1-3-25(33)28-24-14-20(8-11-27(24)35-29(28)19-6-9-22(31)10-7-19)23-15-21(5-4-18(23)2)26(34)16-30(17-32)12-13-30;/h4-11,14-15,32H,3,12-13,16-17H2,1-2H3;1H4
InChIKeyKNAALUBEBBOPMH-UHFFFAOYSA-N
MW486.58 g/mol
LogP7.79
Rot. Bonds8

About 1-[2-(4-fluorophenyl)-5-[5-[2-[1-(hydroxymethyl)cyclopropyl]acetyl]-2-methylphenyl]-1-benzofuran-3-yl]propan-1-one;methane

1-[2-(4-fluorophenyl)-5-[5-[2-[1-(hydroxymethyl)cyclopropyl]acetyl]-2-methylphenyl]-1-benzofuran-3-yl]propan-1-one;methane (PubChem CID 159182005) has the molecular formula C31H31FO4 and a molecular weight of 486.58 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-5-[5-[2-[1-(hydroxymethyl)cyclopropyl]acetyl]-2-methylphenyl]-1-benzofuran-3-yl]propan-1-one;methane.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-5-[5-[2-[1-(hydroxymethyl)cyclopropyl]acetyl]-2-methylphenyl]-1-benzofuran-3-yl]propan-1-one;methane
PubChem CID159182005
Molecular FormulaC31H31FO4
Molecular Weight486.58 g/mol
Exact Mass486.22
IUPAC Name1-[2-(4-fluorophenyl)-5-[5-[2-[1-(hydroxymethyl)cyclopropyl]acetyl]-2-methylphenyl]-1-benzofuran-3-yl]propan-1-one;methane
SMILESC.CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(CO)CC4)ccc3C)cc12
InChIInChI=1S/C30H27FO4.CH4/c1-3-25(33)28-24-14-20(8-11-27(24)35-29(28)19-6-9-22(31)10-7-19)23-15-21(5-4-18(23)2)26(34)16-30(17-32)12-13-30;/h4-11,14-15,32H,3,12-13,16-17H2,1-2H3;1H4
InChIKeyKNAALUBEBBOPMH-UHFFFAOYSA-N
XLogP7.79
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[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
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-[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-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
CID 58472849
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
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-phenylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275443
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-methylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 143956964
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[2-[1-(1,8-naphthyridin-2-yl)cyclopropyl]acetyl]phenyl]-1-benzofuran-3-carboxamide
CID 159365524
[[1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoyl]amino]cyclopropanecarbonyl]amino]carbamic acid
CID 67211581
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-5-[5-[2-[1-(hydroxymethyl)cyclopropyl]acetyl]-2-methylphenyl]-1-benzofuran-3-yl]propan-1-one;methane?
The IUPAC name of 1-[2-(4-fluorophenyl)-5-[5-[2-[1-(hydroxymethyl)cyclopropyl]acetyl]-2-methylphenyl]-1-benzofuran-3-yl]propan-1-one;methane (CID 159182005) is 1-[2-(4-fluorophenyl)-5-[5-[2-[1-(hydroxymethyl)cyclopropyl]acetyl]-2-methylphenyl]-1-benzofuran-3-yl]propan-1-one;methane.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-5-[5-[2-[1-(hydroxymethyl)cyclopropyl]acetyl]-2-methylphenyl]-1-benzofuran-3-yl]propan-1-one;methane?
The canonical SMILES for 1-[2-(4-fluorophenyl)-5-[5-[2-[1-(hydroxymethyl)cyclopropyl]acetyl]-2-methylphenyl]-1-benzofuran-3-yl]propan-1-one;methane is C.CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(CO)CC4)ccc3C)cc12.
What is the InChIKey of 1-[2-(4-fluorophenyl)-5-[5-[2-[1-(hydroxymethyl)cyclopropyl]acetyl]-2-methylphenyl]-1-benzofuran-3-yl]propan-1-one;methane?
The InChIKey is KNAALUBEBBOPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FO4.CH4/c1-3-25(33)28-24-14-20(8-11-27(24)35-29(28)19-6-9-22(31)10-7-19)23-15-21(5-4-18(23)2)26(34)16-30(17-32)12-13-30;/h4-11,14-15,32H,3,12-13,16-17H2,1-2H3;1H4.
What are the key properties of 1-[2-(4-fluorophenyl)-5-[5-[2-[1-(hydroxymethyl)cyclopropyl]acetyl]-2-methylphenyl]-1-benzofuran-3-yl]propan-1-one;methane?
1-[2-(4-fluorophenyl)-5-[5-[2-[1-(hydroxymethyl)cyclopropyl]acetyl]-2-methylphenyl]-1-benzofuran-3-yl]propan-1-one;methane has a molecular weight of 486.58 g/mol, XLogP of 7.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-5-[5-[2-[1-(hydroxymethyl)cyclopropyl]acetyl]-2-methylphenyl]-1-benzofuran-3-yl]propan-1-one;methane is sourced from PubChem (CID 159182005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).