2-(4-chlorobut-2-enoxy)-1,3-di(propan-2-yl)benzene

C16H23ClO — CID 77051114

IUPAC2-(4-chlorobut-2-enoxy)-1,3-di(propan-2-yl)benzene
SMILESCC(C)c1cccc(C(C)C)c1OCC=CCCl
InChIInChI=1S/C16H23ClO/c1-12(2)14-8-7-9-15(13(3)4)16(14)18-11-6-5-10-17/h5-9,12-13H,10-11H2,1-4H3
InChIKeyMIPCNKYUVQRELO-UHFFFAOYSA-N
MW266.81 g/mol
LogP5.11
Rot. Bonds6

About 2-(4-chlorobut-2-enoxy)-1,3-di(propan-2-yl)benzene

2-(4-chlorobut-2-enoxy)-1,3-di(propan-2-yl)benzene (PubChem CID 77051114) has the molecular formula C16H23ClO and a molecular weight of 266.81 g/mol. Its IUPAC name is 2-(4-chlorobut-2-enoxy)-1,3-di(propan-2-yl)benzene.

Molecular Properties

Compound Name2-(4-chlorobut-2-enoxy)-1,3-di(propan-2-yl)benzene
PubChem CID77051114
Molecular FormulaC16H23ClO
Molecular Weight266.81 g/mol
Exact Mass266.14
IUPAC Name2-(4-chlorobut-2-enoxy)-1,3-di(propan-2-yl)benzene
SMILESCC(C)c1cccc(C(C)C)c1OCC=CCCl
InChIInChI=1S/C16H23ClO/c1-12(2)14-8-7-9-15(13(3)4)16(14)18-11-6-5-10-17/h5-9,12-13H,10-11H2,1-4H3
InChIKeyMIPCNKYUVQRELO-UHFFFAOYSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.81
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(4-chlorobut-2-enoxy)-1,3-di(propan-2-yl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorobut-2-enoxy)-2-propan-2-ylbenzene
CID 77051602
2-[(E)-4-methylpent-2-enoxy]-1,3-di(propan-2-yl)benzene
CID 134985935
2-ethoxy-1,3-di(propan-2-yl)benzene
CID 20769463
1,3-di(propan-2-yl)-2-propoxybenzene
CID 59277560
1-bromo-3-propan-2-yl-2-prop-2-enoxybenzene
CID 86080523
1-[2,6-di(propan-2-yl)phenoxy]propan-2-ol
CID 19774059
1-[2,6-di(propan-2-yl)phenoxy]-N,N-dimethylmethanamine
CID 155456372
2-(4-chlorobut-2-enoxy)-1-methyl-4-propan-2-ylbenzene
CID 77051063
1-ethoxy-5-propan-2-ylnaphthalene
CID 176668059
1-[2,6-di(propan-2-yl)phenoxy]butan-2-one
CID 62039580
[2,6-di(propan-2-yl)phenyl] formate
CID 54331720
1-(4-chlorobut-2-enoxy)-2-iodobenzene
CID 77051500

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-2-enoxy)-1,3-di(propan-2-yl)benzene?
The IUPAC name of 2-(4-chlorobut-2-enoxy)-1,3-di(propan-2-yl)benzene (CID 77051114) is 2-(4-chlorobut-2-enoxy)-1,3-di(propan-2-yl)benzene.
What is the SMILES notation for 2-(4-chlorobut-2-enoxy)-1,3-di(propan-2-yl)benzene?
The canonical SMILES for 2-(4-chlorobut-2-enoxy)-1,3-di(propan-2-yl)benzene is CC(C)c1cccc(C(C)C)c1OCC=CCCl.
What is the InChIKey of 2-(4-chlorobut-2-enoxy)-1,3-di(propan-2-yl)benzene?
The InChIKey is MIPCNKYUVQRELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO/c1-12(2)14-8-7-9-15(13(3)4)16(14)18-11-6-5-10-17/h5-9,12-13H,10-11H2,1-4H3.
What are the key properties of 2-(4-chlorobut-2-enoxy)-1,3-di(propan-2-yl)benzene?
2-(4-chlorobut-2-enoxy)-1,3-di(propan-2-yl)benzene has a molecular weight of 266.81 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-2-enoxy)-1,3-di(propan-2-yl)benzene is sourced from PubChem (CID 77051114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).