1-(3-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-one

C18H17ClO2 — CID 65446055

IUPAC1-(3-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-one
SMILESO=C(CCc1ccc2c(c1)CCO2)Cc1cccc(Cl)c1
InChIInChI=1S/C18H17ClO2/c19-16-3-1-2-14(11-16)12-17(20)6-4-13-5-7-18-15(10-13)8-9-21-18/h1-3,5,7,10-11H,4,6,8-9,12H2
InChIKeyKMPRAKJIDCRKJY-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.02
Rot. Bonds5

About 1-(3-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-one

1-(3-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-one (PubChem CID 65446055) has the molecular formula C18H17ClO2 and a molecular weight of 300.79 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-one
PubChem CID65446055
Molecular FormulaC18H17ClO2
Molecular Weight300.79 g/mol
Exact Mass300.09
IUPAC Name1-(3-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-one
SMILESO=C(CCc1ccc2c(c1)CCO2)Cc1cccc(Cl)c1
InChIInChI=1S/C18H17ClO2/c19-16-3-1-2-14(11-16)12-17(20)6-4-13-5-7-18-15(10-13)8-9-21-18/h1-3,5,7,10-11H,4,6,8-9,12H2
InChIKeyKMPRAKJIDCRKJY-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,3-dihydro-1-benzofuran-5-yl)-1-pyridin-2-ylbutan-2-one
CID 65444542
5-(2,3-dihydro-1-benzofuran-5-yl)-1,1,1-trifluoropentan-3-one
CID 65446247
N-(2,4-dichlorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propanamide
CID 5055071
2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 7130264
3-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzamide
CID 110787066
3-(2,3-dihydro-1-benzofuran-5-yl)-N,N-diphenylpropanamide
CID 154932181
6-amino-1-(2,3-dihydro-1-benzofuran-5-yl)heptan-3-one
CID 116571723
1-cyclohexyl-4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-one
CID 114974294
1-(3-chlorophenyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclobutane-1-carboxamide
CID 86950652
2-(3-chlorophenyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanol
CID 62505676
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-iodophenyl)propan-1-one
CID 114974271
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(3-methylphenyl)acetamide
CID 110792403

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-one?
The IUPAC name of 1-(3-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-one (CID 65446055) is 1-(3-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-one.
What is the SMILES notation for 1-(3-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-one?
The canonical SMILES for 1-(3-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-one is O=C(CCc1ccc2c(c1)CCO2)Cc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-one?
The InChIKey is KMPRAKJIDCRKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO2/c19-16-3-1-2-14(11-16)12-17(20)6-4-13-5-7-18-15(10-13)8-9-21-18/h1-3,5,7,10-11H,4,6,8-9,12H2.
What are the key properties of 1-(3-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-one?
1-(3-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-one has a molecular weight of 300.79 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-one is sourced from PubChem (CID 65446055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).