5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,2-dimethyl-3H-1-benzofuran

C19H27ClO — CID 107182362

IUPAC5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(C(Cl)C3CCCCC3(C)C)ccc2O1
InChIInChI=1S/C19H27ClO/c1-18(2)10-6-5-7-15(18)17(20)13-8-9-16-14(11-13)12-19(3,4)21-16/h8-9,11,15,17H,5-7,10,12H2,1-4H3
InChIKeyFQQTXEHEOWQTBQ-UHFFFAOYSA-N
MW306.88 g/mol
LogP5.90
Rot. Bonds2

About 5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,2-dimethyl-3H-1-benzofuran

5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,2-dimethyl-3H-1-benzofuran (PubChem CID 107182362) has the molecular formula C19H27ClO and a molecular weight of 306.88 g/mol. Its IUPAC name is 5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,2-dimethyl-3H-1-benzofuran
PubChem CID107182362
Molecular FormulaC19H27ClO
Molecular Weight306.88 g/mol
Exact Mass306.18
IUPAC Name5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCC1(C)Cc2cc(C(Cl)C3CCCCC3(C)C)ccc2O1
InChIInChI=1S/C19H27ClO/c1-18(2)10-6-5-7-15(18)17(20)13-8-9-16-14(11-13)12-19(3,4)21-16/h8-9,11,15,17H,5-7,10,12H2,1-4H3
InChIKeyFQQTXEHEOWQTBQ-UHFFFAOYSA-N
XLogP5.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.88
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2-Bis(4-methoxy-3-methylphenyl)-1,3-dichloropropane
CID 417357
2,3-Dihydro-2,2,5-trimethylbenzofuran
CID 313703
1-(4-Chlorobutoxy)-2,4-bis(1,1-dimethylpropyl)benzene
CID 113147
Benzene, 1,1'-(2,2-dichloroethylidene)bis(4-ethoxy-
CID 23871
Benzene, 1,1'-(2-chloropropylidene)bis(4-ethoxy-
CID 41820
Benzene, 1-[2-(2-chloroethoxy)ethoxy]-2-methyl-4-(1,1,3,3-tetramethylbutyl)-
CID 6455213
5-(Chloromethyl)-2,3-dihydro-1-benzofuran
CID 11789614
(3R)-2,2,3-trimethyl-5-[(E)-prop-1-enyl]-3H-1-benzofuran
CID 154496153
1,1'-Oxybis(2,4-di-t-butylbenzene)
CID 2818077
Benzene, 1-(2-chloro-1-(4-ethoxyphenyl)propyl)-4-methyl-
CID 41824
Benzene, 1-(2-chloro-1-(4-ethoxyphenyl)propyl)-4-propoxy-
CID 3042524
Benzene, 1-(2,2-dichloro-1-(4-ethoxyphenyl)ethyl)-4-propoxy-
CID 3047066

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,2-dimethyl-3H-1-benzofuran (CID 107182362) is 5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,2-dimethyl-3H-1-benzofuran is CC1(C)Cc2cc(C(Cl)C3CCCCC3(C)C)ccc2O1.
What is the InChIKey of 5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is FQQTXEHEOWQTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClO/c1-18(2)10-6-5-7-15(18)17(20)13-8-9-16-14(11-13)12-19(3,4)21-16/h8-9,11,15,17H,5-7,10,12H2,1-4H3.
What are the key properties of 5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,2-dimethyl-3H-1-benzofuran?
5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 306.88 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(2,2-dimethylcyclohexyl)methyl]-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 107182362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).