2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzofuran

C19H27ClO — CID 66364994

IUPAC2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCC(C)(C)C1CCC(Cl)C(CC2Cc3ccccc3O2)C1
InChIInChI=1S/C19H27ClO/c1-19(2,3)15-8-9-17(20)14(10-15)12-16-11-13-6-4-5-7-18(13)21-16/h4-7,14-17H,8-12H2,1-3H3
InChIKeyDNWCAPFMKDJYQI-UHFFFAOYSA-N
MW306.88 g/mol
LogP5.45
Rot. Bonds2

About 2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzofuran

2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 66364994) has the molecular formula C19H27ClO and a molecular weight of 306.88 g/mol. Its IUPAC name is 2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID66364994
Molecular FormulaC19H27ClO
Molecular Weight306.88 g/mol
Exact Mass306.18
IUPAC Name2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCC(C)(C)C1CCC(Cl)C(CC2Cc3ccccc3O2)C1
InChIInChI=1S/C19H27ClO/c1-19(2,3)15-8-9-17(20)14(10-15)12-16-11-13-6-4-5-7-18(13)21-16/h4-7,14-17H,8-12H2,1-3H3
InChIKeyDNWCAPFMKDJYQI-UHFFFAOYSA-N
XLogP5.45
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 ≤ 55.45
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

4-tert-butyl-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)cyclohexan-1-one
CID 66364377
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)cyclohexan-1-amine
CID 66363798
2-[(4-bromooxan-3-yl)methyl]-2,3-dihydro-1-benzofuran
CID 106471713
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-propylcyclohexan-1-amine
CID 66364972
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-4-propan-2-ylcyclohexan-1-amine
CID 66365365
2-(2-chloroethyl)-2,3-dihydro-1-benzofuran
CID 141218488
3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-propyloxan-4-amine
CID 106469582
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-dihydro-1H-inden-1-ol
CID 66363431
1-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-4-fluorobenzene
CID 63459697
2-[(2-chlorocyclopentyl)methyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 66360655
4-tert-butyl-1-chloro-2-(2-methylpropyl)cyclohexane
CID 63459522
1-(2,3-dihydro-1-benzofuran-2-yl)-N,N-dimethylmethanamine
CID 2842479

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzofuran (CID 66364994) is 2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzofuran is CC(C)(C)C1CCC(Cl)C(CC2Cc3ccccc3O2)C1.
What is the InChIKey of 2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is DNWCAPFMKDJYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClO/c1-19(2,3)15-8-9-17(20)14(10-15)12-16-11-13-6-4-5-7-18(13)21-16/h4-7,14-17H,8-12H2,1-3H3.
What are the key properties of 2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzofuran?
2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 306.88 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-2-chlorocyclohexyl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 66364994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).