1-(7-cyclopentyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbutan-1-one

C22H30O2 — CID 10830016

IUPAC1-(7-cyclopentyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbutan-1-one
SMILESCC1(C)COc2c(C3CCCC3)cc(C(=O)CCCC3CC3)cc21
InChIInChI=1S/C22H30O2/c1-22(2)14-24-21-18(16-7-3-4-8-16)12-17(13-19(21)22)20(23)9-5-6-15-10-11-15/h12-13,15-16H,3-11,14H2,1-2H3
InChIKeyDQBUVASGOMAQID-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.78
Rot. Bonds6

About 1-(7-cyclopentyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbutan-1-one

1-(7-cyclopentyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbutan-1-one (PubChem CID 10830016) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 1-(7-cyclopentyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbutan-1-one.

Molecular Properties

Compound Name1-(7-cyclopentyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbutan-1-one
PubChem CID10830016
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name1-(7-cyclopentyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbutan-1-one
SMILESCC1(C)COc2c(C3CCCC3)cc(C(=O)CCCC3CC3)cc21
InChIInChI=1S/C22H30O2/c1-22(2)14-24-21-18(16-7-3-4-8-16)12-17(13-19(21)22)20(23)9-5-6-15-10-11-15/h12-13,15-16H,3-11,14H2,1-2H3
InChIKeyDQBUVASGOMAQID-UHFFFAOYSA-N
XLogP5.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-cyclopentyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbutan-1-one?
The IUPAC name of 1-(7-cyclopentyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbutan-1-one (CID 10830016) is 1-(7-cyclopentyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbutan-1-one.
What is the SMILES notation for 1-(7-cyclopentyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbutan-1-one?
The canonical SMILES for 1-(7-cyclopentyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbutan-1-one is CC1(C)COc2c(C3CCCC3)cc(C(=O)CCCC3CC3)cc21.
What is the InChIKey of 1-(7-cyclopentyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbutan-1-one?
The InChIKey is DQBUVASGOMAQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2/c1-22(2)14-24-21-18(16-7-3-4-8-16)12-17(13-19(21)22)20(23)9-5-6-15-10-11-15/h12-13,15-16H,3-11,14H2,1-2H3.
What are the key properties of 1-(7-cyclopentyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbutan-1-one?
1-(7-cyclopentyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbutan-1-one has a molecular weight of 326.48 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-cyclopentyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-4-cyclopropylbutan-1-one is sourced from PubChem (CID 10830016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).