3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2,2-dimethyloxirane

C14H19ClO2 — CID 116864133

IUPAC3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2,2-dimethyloxirane
SMILESCOc1c(C)c(C)c(Cl)c(C)c1C1OC1(C)C
InChIInChI=1S/C14H19ClO2/c1-7-8(2)12(16-6)10(9(3)11(7)15)13-14(4,5)17-13/h13H,1-6H3
InChIKeyMDHSINHBGJCIAY-UHFFFAOYSA-N
MW254.76 g/mol
LogP4.12
Rot. Bonds2

About 3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2,2-dimethyloxirane

3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2,2-dimethyloxirane (PubChem CID 116864133) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2,2-dimethyloxirane
PubChem CID116864133
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2,2-dimethyloxirane
SMILESCOc1c(C)c(C)c(Cl)c(C)c1C1OC1(C)C
InChIInChI=1S/C14H19ClO2/c1-7-8(2)12(16-6)10(9(3)11(7)15)13-14(4,5)17-13/h13H,1-6H3
InChIKeyMDHSINHBGJCIAY-UHFFFAOYSA-N
XLogP4.12
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)morpholine
CID 116963158
1-chloro-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
CID 116932279
1-chloro-4-methoxy-2,3,6-trimethyl-5-(trifluoromethyl)benzene
CID 116964849
5-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117117034
1-chloro-3-(1,1-difluoroethyl)-4-methoxy-2,5,6-trimethylbenzene
CID 116841612
2-chloro-5-methoxy-3,4,6-trimethylaniline
CID 10655623
3-[(5-chloro-2-methoxy-3,4,6-trimethylphenyl)methyl]azetidine
CID 116925360
5-chloro-2-methoxy-N',3,4,6-tetramethylbenzenecarboximidamide
CID 116827842
3-(2-methoxy-4,6-dimethylphenyl)-2,2-dimethyloxirane
CID 116864087
3-(2,3-dichloro-4-methoxyphenyl)-2,2-dimethyloxirane
CID 116864108
3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-N-methyloxetan-3-amine
CID 116872827
[1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2-methylcyclopropyl]methanamine
CID 116842404

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2,2-dimethyloxirane?
The IUPAC name of 3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2,2-dimethyloxirane (CID 116864133) is 3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2,2-dimethyloxirane.
What is the SMILES notation for 3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2,2-dimethyloxirane?
The canonical SMILES for 3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2,2-dimethyloxirane is COc1c(C)c(C)c(Cl)c(C)c1C1OC1(C)C.
What is the InChIKey of 3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2,2-dimethyloxirane?
The InChIKey is MDHSINHBGJCIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-7-8(2)12(16-6)10(9(3)11(7)15)13-14(4,5)17-13/h13H,1-6H3.
What are the key properties of 3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2,2-dimethyloxirane?
3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2,2-dimethyloxirane has a molecular weight of 254.76 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-2,2-dimethyloxirane is sourced from PubChem (CID 116864133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).