(5-chloro-1-benzofuran-2-yl)-(4-propan-2-ylcyclohexyl)methanone

C18H21ClO2 — CID 114725457

IUPAC(5-chloro-1-benzofuran-2-yl)-(4-propan-2-ylcyclohexyl)methanone
SMILESCC(C)C1CCC(C(=O)c2cc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C18H21ClO2/c1-11(2)12-3-5-13(6-4-12)18(20)17-10-14-9-15(19)7-8-16(14)21-17/h7-13H,3-6H2,1-2H3
InChIKeyYANSZFJBUIAISD-UHFFFAOYSA-N
MW304.82 g/mol
LogP5.73
Rot. Bonds3

About (5-chloro-1-benzofuran-2-yl)-(4-propan-2-ylcyclohexyl)methanone

(5-chloro-1-benzofuran-2-yl)-(4-propan-2-ylcyclohexyl)methanone (PubChem CID 114725457) has the molecular formula C18H21ClO2 and a molecular weight of 304.82 g/mol. Its IUPAC name is (5-chloro-1-benzofuran-2-yl)-(4-propan-2-ylcyclohexyl)methanone.

Molecular Properties

Compound Name(5-chloro-1-benzofuran-2-yl)-(4-propan-2-ylcyclohexyl)methanone
PubChem CID114725457
Molecular FormulaC18H21ClO2
Molecular Weight304.82 g/mol
Exact Mass304.12
IUPAC Name(5-chloro-1-benzofuran-2-yl)-(4-propan-2-ylcyclohexyl)methanone
SMILESCC(C)C1CCC(C(=O)c2cc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C18H21ClO2/c1-11(2)12-3-5-13(6-4-12)18(20)17-10-14-9-15(19)7-8-16(14)21-17/h7-13H,3-6H2,1-2H3
InChIKeyYANSZFJBUIAISD-UHFFFAOYSA-N
XLogP5.73
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.82
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(aminomethyl)cyclohexyl]-(5-chloro-1-benzofuran-2-yl)methanone
CID 114737009
3-bicyclo[3.1.0]hexanyl-(5-chloro-1-benzofuran-2-yl)methanone
CID 115808599
7-bicyclo[4.1.0]heptanyl-(5-chloro-1-benzofuran-2-yl)methanone
CID 115808619
1-(5-chloro-1-benzofuran-2-yl)propan-1-one
CID 65425941
5-chloro-1-benzofuran-2-carboxylate
CID 6956015
cyclopropyl-[5-(2-methoxyethyl)-1-benzofuran-2-yl]methanone
CID 65427667
[4-(aminomethyl)cyclohexyl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 114737007
(4-ethylcyclohexyl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 114725432
(5-chloro-1-benzofuran-2-yl)-(5-methylfuran-2-yl)methanone
CID 29076016
(5-chloro-7-methyl-1-benzofuran-2-yl)-cyclopropylmethanone
CID 65427632
2-amino-1-(5-chloro-1-benzofuran-2-yl)-3-methylpentan-1-one
CID 114736238
5-amino-1-(5-chloro-1-benzofuran-2-yl)-2-methylpentan-1-one
CID 114737402

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1-benzofuran-2-yl)-(4-propan-2-ylcyclohexyl)methanone?
The IUPAC name of (5-chloro-1-benzofuran-2-yl)-(4-propan-2-ylcyclohexyl)methanone (CID 114725457) is (5-chloro-1-benzofuran-2-yl)-(4-propan-2-ylcyclohexyl)methanone.
What is the SMILES notation for (5-chloro-1-benzofuran-2-yl)-(4-propan-2-ylcyclohexyl)methanone?
The canonical SMILES for (5-chloro-1-benzofuran-2-yl)-(4-propan-2-ylcyclohexyl)methanone is CC(C)C1CCC(C(=O)c2cc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of (5-chloro-1-benzofuran-2-yl)-(4-propan-2-ylcyclohexyl)methanone?
The InChIKey is YANSZFJBUIAISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO2/c1-11(2)12-3-5-13(6-4-12)18(20)17-10-14-9-15(19)7-8-16(14)21-17/h7-13H,3-6H2,1-2H3.
What are the key properties of (5-chloro-1-benzofuran-2-yl)-(4-propan-2-ylcyclohexyl)methanone?
(5-chloro-1-benzofuran-2-yl)-(4-propan-2-ylcyclohexyl)methanone has a molecular weight of 304.82 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1-benzofuran-2-yl)-(4-propan-2-ylcyclohexyl)methanone is sourced from PubChem (CID 114725457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).