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

C17H21ClO — CID 63429398

IUPAC2-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-3-methylfuran
SMILESCc1ccoc1C(Cl)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C17H21ClO/c1-9-7-8-19-17(9)16(18)15-13(5)11(3)10(2)12(4)14(15)6/h7-8,16H,1-6H3
InChIKeyCNVZYZGCTGZOSH-UHFFFAOYSA-N
MW276.81 g/mol
LogP5.46
Rot. Bonds2

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

2-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-3-methylfuran (PubChem CID 63429398) has the molecular formula C17H21ClO and a molecular weight of 276.81 g/mol. Its IUPAC name is 2-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-3-methylfuran.

Molecular Properties

Compound Name2-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-3-methylfuran
PubChem CID63429398
Molecular FormulaC17H21ClO
Molecular Weight276.81 g/mol
Exact Mass276.13
IUPAC Name2-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-3-methylfuran
SMILESCc1ccoc1C(Cl)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C17H21ClO/c1-9-7-8-19-17(9)16(18)15-13(5)11(3)10(2)12(4)14(15)6/h7-8,16H,1-6H3
InChIKeyCNVZYZGCTGZOSH-UHFFFAOYSA-N
XLogP5.46
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.81
LogP ≤ 55.46
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-[chloro-(4-fluoro-2,6-dimethylphenyl)methyl]-3-methylfuran
CID 106879675
2-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]-3-methylfuran
CID 61082313
2-[chloro-(3,4-dichlorophenyl)methyl]-3-methylfuran
CID 63436451
(3-methylfuran-2-yl)-(2,3,5,6-tetramethylphenyl)methanol
CID 61089048
2-[chloro-(5-ethylthiophen-2-yl)methyl]-3-methylfuran
CID 61082558
2-(difluoromethyl)-3-methylfuran
CID 99986071
2-[chloro(2,3-dihydro-1H-inden-5-yl)methyl]-3-methylfuran
CID 61086619
2-[1-chloro-2-(4-methylphenyl)ethyl]-3-methylfuran
CID 63016485
6-chloro-7-[chloro-(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61086051
3-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]furan
CID 55200404
2-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylfuran
CID 61082512
5-[chloro-(3-methylfuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80501256

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-3-methylfuran?
The IUPAC name of 2-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-3-methylfuran (CID 63429398) is 2-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-3-methylfuran.
What is the SMILES notation for 2-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-3-methylfuran?
The canonical SMILES for 2-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-3-methylfuran is Cc1ccoc1C(Cl)c1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of 2-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-3-methylfuran?
The InChIKey is CNVZYZGCTGZOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO/c1-9-7-8-19-17(9)16(18)15-13(5)11(3)10(2)12(4)14(15)6/h7-8,16H,1-6H3.
What are the key properties of 2-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-3-methylfuran?
2-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-3-methylfuran has a molecular weight of 276.81 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2,3,4,5,6-pentamethylphenyl)methyl]-3-methylfuran is sourced from PubChem (CID 63429398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).