5-[chloro-[4-(2-methylpropyl)phenyl]methyl]-1,3-dihydro-2-benzofuran

C19H21ClO — CID 63742340

IUPAC5-[chloro-[4-(2-methylpropyl)phenyl]methyl]-1,3-dihydro-2-benzofuran
SMILESCC(C)Cc1ccc(C(Cl)c2ccc3c(c2)COC3)cc1
InChIInChI=1S/C19H21ClO/c1-13(2)9-14-3-5-15(6-4-14)19(20)16-7-8-17-11-21-12-18(17)10-16/h3-8,10,13,19H,9,11-12H2,1-2H3
InChIKeyTWKQBJXMVUEYPU-UHFFFAOYSA-N
MW300.83 g/mol
LogP5.24
Rot. Bonds4

About 5-[chloro-[4-(2-methylpropyl)phenyl]methyl]-1,3-dihydro-2-benzofuran

5-[chloro-[4-(2-methylpropyl)phenyl]methyl]-1,3-dihydro-2-benzofuran (PubChem CID 63742340) has the molecular formula C19H21ClO and a molecular weight of 300.83 g/mol. Its IUPAC name is 5-[chloro-[4-(2-methylpropyl)phenyl]methyl]-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name5-[chloro-[4-(2-methylpropyl)phenyl]methyl]-1,3-dihydro-2-benzofuran
PubChem CID63742340
Molecular FormulaC19H21ClO
Molecular Weight300.83 g/mol
Exact Mass300.13
IUPAC Name5-[chloro-[4-(2-methylpropyl)phenyl]methyl]-1,3-dihydro-2-benzofuran
SMILESCC(C)Cc1ccc(C(Cl)c2ccc3c(c2)COC3)cc1
InChIInChI=1S/C19H21ClO/c1-13(2)9-14-3-5-15(6-4-14)19(20)16-7-8-17-11-21-12-18(17)10-16/h3-8,10,13,19H,9,11-12H2,1-2H3
InChIKeyTWKQBJXMVUEYPU-UHFFFAOYSA-N
XLogP5.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.83
LogP ≤ 55.24
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

5-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2,3-dihydro-1H-indene
CID 63430886
5-[1-chloro-2-(4-methoxyphenyl)ethyl]-1,3-dihydro-2-benzofuran
CID 63021484
2-(4-chlorophenyl)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-methylethanamine
CID 63019172
5-[chloro-(3-chlorophenyl)methyl]-1,3-dihydro-2-benzofuran
CID 63021653
5-[chloro-(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-dihydro-2-benzofuran
CID 66477542
5-[1-bromo-2-(4-methylphenyl)ethyl]-1,3-dihydro-2-benzofuran
CID 55143866
2-(4-chlorophenyl)-1-(1,3-dihydro-2-benzofuran-5-yl)ethanamine
CID 63021612
1-(1,3-dihydro-2-benzofuran-5-yl)-3-methylbutan-1-ol
CID 63019372
(1R)-1-(1,3-dihydro-2-benzofuran-5-yl)ethanamine
CID 82759253
1-[chloro-(4-methoxyphenyl)methyl]-4-(2-methylpropyl)benzene
CID 63431171
5-[chloro(furan-2-yl)methyl]-1,3-dihydro-2-benzofuran
CID 63019208
1-(1,3-dihydro-2-benzofuran-5-yl)-N,3-dimethylbutan-1-amine
CID 63020410

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-[4-(2-methylpropyl)phenyl]methyl]-1,3-dihydro-2-benzofuran?
The IUPAC name of 5-[chloro-[4-(2-methylpropyl)phenyl]methyl]-1,3-dihydro-2-benzofuran (CID 63742340) is 5-[chloro-[4-(2-methylpropyl)phenyl]methyl]-1,3-dihydro-2-benzofuran.
What is the SMILES notation for 5-[chloro-[4-(2-methylpropyl)phenyl]methyl]-1,3-dihydro-2-benzofuran?
The canonical SMILES for 5-[chloro-[4-(2-methylpropyl)phenyl]methyl]-1,3-dihydro-2-benzofuran is CC(C)Cc1ccc(C(Cl)c2ccc3c(c2)COC3)cc1.
What is the InChIKey of 5-[chloro-[4-(2-methylpropyl)phenyl]methyl]-1,3-dihydro-2-benzofuran?
The InChIKey is TWKQBJXMVUEYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO/c1-13(2)9-14-3-5-15(6-4-14)19(20)16-7-8-17-11-21-12-18(17)10-16/h3-8,10,13,19H,9,11-12H2,1-2H3.
What are the key properties of 5-[chloro-[4-(2-methylpropyl)phenyl]methyl]-1,3-dihydro-2-benzofuran?
5-[chloro-[4-(2-methylpropyl)phenyl]methyl]-1,3-dihydro-2-benzofuran has a molecular weight of 300.83 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-[4-(2-methylpropyl)phenyl]methyl]-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 63742340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).