methane;methyl 1-[2-[5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2,4-dimethylphenyl]-2-oxoethyl]cyclopropane-1-carboxylate

C33H33FO5 — CID 162173898

IUPACmethane;methyl 1-[2-[5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2,4-dimethylphenyl]-2-oxoethyl]cyclopropane-1-carboxylate
SMILESC.CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(C(=O)OC)CC4)c(C)cc3C)cc12
InChIInChI=1S/C32H29FO5.CH4/c1-5-26(34)29-25-15-21(8-11-28(25)38-30(29)20-6-9-22(33)10-7-20)23-16-24(19(3)14-18(23)2)27(35)17-32(12-13-32)31(36)37-4;/h6-11,14-16H,5,12-13,17H2,1-4H3;1H4
InChIKeyZODHOMWUQLBKAG-UHFFFAOYSA-N
MW528.62 g/mol
LogP8.28
Rot. Bonds8

About methane;methyl 1-[2-[5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2,4-dimethylphenyl]-2-oxoethyl]cyclopropane-1-carboxylate

methane;methyl 1-[2-[5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2,4-dimethylphenyl]-2-oxoethyl]cyclopropane-1-carboxylate (PubChem CID 162173898) has the molecular formula C33H33FO5 and a molecular weight of 528.62 g/mol. Its IUPAC name is methane;methyl 1-[2-[5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2,4-dimethylphenyl]-2-oxoethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethane;methyl 1-[2-[5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2,4-dimethylphenyl]-2-oxoethyl]cyclopropane-1-carboxylate
PubChem CID162173898
Molecular FormulaC33H33FO5
Molecular Weight528.62 g/mol
Exact Mass528.23
IUPAC Namemethane;methyl 1-[2-[5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2,4-dimethylphenyl]-2-oxoethyl]cyclopropane-1-carboxylate
SMILESC.CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(C(=O)OC)CC4)c(C)cc3C)cc12
InChIInChI=1S/C32H29FO5.CH4/c1-5-26(34)29-25-15-21(8-11-28(25)38-30(29)20-6-9-22(33)10-7-20)23-16-24(19(3)14-18(23)2)27(35)17-32(12-13-32)31(36)37-4;/h6-11,14-16H,5,12-13,17H2,1-4H3;1H4
InChIKeyZODHOMWUQLBKAG-UHFFFAOYSA-N
XLogP8.28
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-fluorophenyl)-5-[5-[2-(1-isocyanocyclopropyl)acetyl]-2,4-dimethylphenyl]-1-benzofuran-3-yl]propan-1-one
CID 58472857
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
1-[2-(4-fluorophenyl)-5-[5-[2-[1-(hydroxymethyl)cyclopropyl]acetyl]-2-methylphenyl]-1-benzofuran-3-yl]propan-1-one;methane
CID 159182005
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-[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-[4-methoxy-2-methyl-5-[2-(1-pyrimidin-4-ylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-yl]propan-1-one
CID 58472782
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
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
1-[2-fluoro-5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]phenyl]-3,3-dimethylbutan-1-one
CID 58472571
2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-methylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 143956964
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

Frequently Asked Questions

What is the IUPAC name of methane;methyl 1-[2-[5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2,4-dimethylphenyl]-2-oxoethyl]cyclopropane-1-carboxylate?
The IUPAC name of methane;methyl 1-[2-[5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2,4-dimethylphenyl]-2-oxoethyl]cyclopropane-1-carboxylate (CID 162173898) is methane;methyl 1-[2-[5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2,4-dimethylphenyl]-2-oxoethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methane;methyl 1-[2-[5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2,4-dimethylphenyl]-2-oxoethyl]cyclopropane-1-carboxylate?
The canonical SMILES for methane;methyl 1-[2-[5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2,4-dimethylphenyl]-2-oxoethyl]cyclopropane-1-carboxylate is C.CCC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(C(=O)OC)CC4)c(C)cc3C)cc12.
What is the InChIKey of methane;methyl 1-[2-[5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2,4-dimethylphenyl]-2-oxoethyl]cyclopropane-1-carboxylate?
The InChIKey is ZODHOMWUQLBKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FO5.CH4/c1-5-26(34)29-25-15-21(8-11-28(25)38-30(29)20-6-9-22(33)10-7-20)23-16-24(19(3)14-18(23)2)27(35)17-32(12-13-32)31(36)37-4;/h6-11,14-16H,5,12-13,17H2,1-4H3;1H4.
What are the key properties of methane;methyl 1-[2-[5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2,4-dimethylphenyl]-2-oxoethyl]cyclopropane-1-carboxylate?
methane;methyl 1-[2-[5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2,4-dimethylphenyl]-2-oxoethyl]cyclopropane-1-carboxylate has a molecular weight of 528.62 g/mol, XLogP of 8.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 1-[2-[5-[2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-5-yl]-2,4-dimethylphenyl]-2-oxoethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 162173898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).