3-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan

C16H19ClO — CID 55200404

IUPAC3-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan
SMILESCc1c(C)c(C)c(C(Cl)c2ccoc2)c(C)c1C
InChIInChI=1S/C16H19ClO/c1-9-10(2)12(4)15(13(5)11(9)3)16(17)14-6-7-18-8-14/h6-8,16H,1-5H3
InChIKeyLSJWLIWNTKJKOL-UHFFFAOYSA-N
MW262.78 g/mol
LogP5.15
Rot. Bonds2

About 3-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan

3-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan (PubChem CID 55200404) has the molecular formula C16H19ClO and a molecular weight of 262.78 g/mol. Its IUPAC name is 3-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan.

Molecular Properties

Compound Name3-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan
PubChem CID55200404
Molecular FormulaC16H19ClO
Molecular Weight262.78 g/mol
Exact Mass262.11
IUPAC Name3-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan
SMILESCc1c(C)c(C)c(C(Cl)c2ccoc2)c(C)c1C
InChIInChI=1S/C16H19ClO/c1-9-10(2)12(4)15(13(5)11(9)3)16(17)14-6-7-18-8-14/h6-8,16H,1-5H3
InChIKeyLSJWLIWNTKJKOL-UHFFFAOYSA-N
XLogP5.15
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.78
LogP ≤ 55.15
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-(Furan-3-Yl)Benzaldehyde
CID 21526045
3-Phenylfuran
CID 518802
3-(2-Isopropyl-5-methylbenzyl)furan
CID 642120
4-(Furan-2-yl)benzaldehyde
CID 2772295
6-Acetyl-3-(furan-2-yl)-5-phenylcyclohex-2-en-1-one
CID 3241602
2-(Furan-2-yl)benzaldehyde
CID 2772294
(E)-1-(4-butylphenyl)-3-(furan-2-yl)prop-2-en-1-one
CID 162677074
4-(5-Methylfuran-2-yl)-6-phenylcyclohexa-1,3-diene-1-carbaldehyde
CID 24858678
11,14-Dimethyl-4-oxatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaene
CID 10965837
5,10-Dihydro-8,9-dimethyl-4H-benzo[5,6]cyclohepta[1,2-b]furan
CID 23425036
2-(4-Methylbenzyl)furan
CID 10654775
2-(4-Methylphenyl)furan
CID 11389537

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan?
The IUPAC name of 3-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan (CID 55200404) is 3-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan.
What is the SMILES notation for 3-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan?
The canonical SMILES for 3-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan is Cc1c(C)c(C)c(C(Cl)c2ccoc2)c(C)c1C.
What is the InChIKey of 3-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan?
The InChIKey is LSJWLIWNTKJKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO/c1-9-10(2)12(4)15(13(5)11(9)3)16(17)14-6-7-18-8-14/h6-8,16H,1-5H3.
What are the key properties of 3-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan?
3-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan has a molecular weight of 262.78 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan is sourced from PubChem (CID 55200404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).