2-[2-(3-chloro-4-methoxyphenyl)butyl]-3-methyloxirane

C14H19ClO2 — CID 83928556

IUPAC2-[2-(3-chloro-4-methoxyphenyl)butyl]-3-methyloxirane
SMILESCCC(CC1OC1C)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C14H19ClO2/c1-4-10(8-14-9(2)17-14)11-5-6-13(16-3)12(15)7-11/h5-7,9-10,14H,4,8H2,1-3H3
InChIKeySRXXGBOIYSEQNM-UHFFFAOYSA-N
MW254.76 g/mol
LogP4.02
Rot. Bonds5

About 2-[2-(3-chloro-4-methoxyphenyl)butyl]-3-methyloxirane

2-[2-(3-chloro-4-methoxyphenyl)butyl]-3-methyloxirane (PubChem CID 83928556) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-methoxyphenyl)butyl]-3-methyloxirane.

Molecular Properties

Compound Name2-[2-(3-chloro-4-methoxyphenyl)butyl]-3-methyloxirane
PubChem CID83928556
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name2-[2-(3-chloro-4-methoxyphenyl)butyl]-3-methyloxirane
SMILESCCC(CC1OC1C)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C14H19ClO2/c1-4-10(8-14-9(2)17-14)11-5-6-13(16-3)12(15)7-11/h5-7,9-10,14H,4,8H2,1-3H3
InChIKeySRXXGBOIYSEQNM-UHFFFAOYSA-N
XLogP4.02
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 54.02
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

2-[2-(2-chloro-4,5-dimethoxyphenyl)butyl]-3-methyloxirane
CID 83943659
2-[2-(3,4-dichlorophenyl)butyl]-3-ethyloxirane
CID 83931298
2-[2-(5-chloro-2,4-dimethoxyphenyl)butyl]-3-ethyloxirane
CID 83943363
2-(3-chloro-4-ethoxyphenyl)butan-1-ol
CID 116964115
2-[2-(3-bromo-4-methoxyphenyl)propyl]-3-methyloxirane
CID 83926146
2-(3-chloro-4-methoxyphenyl)propan-1-amine
CID 14579475
1-(3-chloro-4-methoxyphenyl)pentan-1-amine
CID 43130948
1-(3-chloro-4-methoxyphenyl)-N-methylbutan-1-amine
CID 43480902
1-(3-chloro-4-methoxyphenyl)-5-methylheptan-1-ol
CID 167489214
4-(1-bromo-2-cyclopentylethyl)-2-chloro-1-methoxybenzene
CID 63439505
1-(3-chloro-4-methoxyphenyl)ethylazanium chloride
CID 10560966
N-chloro-1-(3-chloro-4-methoxyphenyl)ethanamine
CID 123395462

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)butyl]-3-methyloxirane?
The IUPAC name of 2-[2-(3-chloro-4-methoxyphenyl)butyl]-3-methyloxirane (CID 83928556) is 2-[2-(3-chloro-4-methoxyphenyl)butyl]-3-methyloxirane.
What is the SMILES notation for 2-[2-(3-chloro-4-methoxyphenyl)butyl]-3-methyloxirane?
The canonical SMILES for 2-[2-(3-chloro-4-methoxyphenyl)butyl]-3-methyloxirane is CCC(CC1OC1C)c1ccc(OC)c(Cl)c1.
What is the InChIKey of 2-[2-(3-chloro-4-methoxyphenyl)butyl]-3-methyloxirane?
The InChIKey is SRXXGBOIYSEQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-4-10(8-14-9(2)17-14)11-5-6-13(16-3)12(15)7-11/h5-7,9-10,14H,4,8H2,1-3H3.
What are the key properties of 2-[2-(3-chloro-4-methoxyphenyl)butyl]-3-methyloxirane?
2-[2-(3-chloro-4-methoxyphenyl)butyl]-3-methyloxirane has a molecular weight of 254.76 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-methoxyphenyl)butyl]-3-methyloxirane is sourced from PubChem (CID 83928556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).