1-chloro-2,4-dimethoxy-5-(2-methylbut-3-ynyl)benzene

C13H15ClO2 — CID 83943337

IUPAC1-chloro-2,4-dimethoxy-5-(2-methylbut-3-ynyl)benzene
SMILESC#CC(C)Cc1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C13H15ClO2/c1-5-9(2)6-10-7-11(14)13(16-4)8-12(10)15-3/h1,7-9H,6H2,2-4H3
InChIKeyPXTIPTVWAJPCRY-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.17
Rot. Bonds4

About 1-chloro-2,4-dimethoxy-5-(2-methylbut-3-ynyl)benzene

1-chloro-2,4-dimethoxy-5-(2-methylbut-3-ynyl)benzene (PubChem CID 83943337) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is 1-chloro-2,4-dimethoxy-5-(2-methylbut-3-ynyl)benzene.

Molecular Properties

Compound Name1-chloro-2,4-dimethoxy-5-(2-methylbut-3-ynyl)benzene
PubChem CID83943337
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name1-chloro-2,4-dimethoxy-5-(2-methylbut-3-ynyl)benzene
SMILESC#CC(C)Cc1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C13H15ClO2/c1-5-9(2)6-10-7-11(14)13(16-4)8-12(10)15-3/h1,7-9H,6H2,2-4H3
InChIKeyPXTIPTVWAJPCRY-UHFFFAOYSA-N
XLogP3.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2,4-diethoxy-5-(2-methylbut-3-ynyl)benzene
CID 83943457
1-chloro-2,4-dimethoxy-5-(2-methylbut-3-enyl)benzene
CID 83943354
[3-(5-chloro-2,4-dimethoxyphenyl)-2-methylpropyl] thiocyanate
CID 112719666
1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene
CID 82645011
1,5-dichloro-2-methoxy-4-propan-2-yloxybenzene
CID 153108822
4-chloro-2-(2-methylbut-3-ynyl)-1-propoxybenzene
CID 83933419
1-(5-chloro-2-methoxy-4-methylphenyl)propan-2-ol
CID 117306080
2-methoxy-1,5-dimethyl-3-(2-methylbut-3-ynyl)benzene
CID 83941963
1-chloro-5-hex-3-ynyl-2,4-dimethoxybenzene
CID 83943340
1-chloro-4-ethyl-2,5-dimethoxybenzene
CID 71132798
3-chloro-4-(4-chloro-2,5-dimethoxyphenyl)butan-2-one
CID 83969938
1-(5-chloro-2-fluoro-4-methoxyphenyl)propan-2-amine;hydrochloride
CID 170894016

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,4-dimethoxy-5-(2-methylbut-3-ynyl)benzene?
The IUPAC name of 1-chloro-2,4-dimethoxy-5-(2-methylbut-3-ynyl)benzene (CID 83943337) is 1-chloro-2,4-dimethoxy-5-(2-methylbut-3-ynyl)benzene.
What is the SMILES notation for 1-chloro-2,4-dimethoxy-5-(2-methylbut-3-ynyl)benzene?
The canonical SMILES for 1-chloro-2,4-dimethoxy-5-(2-methylbut-3-ynyl)benzene is C#CC(C)Cc1cc(Cl)c(OC)cc1OC.
What is the InChIKey of 1-chloro-2,4-dimethoxy-5-(2-methylbut-3-ynyl)benzene?
The InChIKey is PXTIPTVWAJPCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-5-9(2)6-10-7-11(14)13(16-4)8-12(10)15-3/h1,7-9H,6H2,2-4H3.
What are the key properties of 1-chloro-2,4-dimethoxy-5-(2-methylbut-3-ynyl)benzene?
1-chloro-2,4-dimethoxy-5-(2-methylbut-3-ynyl)benzene has a molecular weight of 238.71 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,4-dimethoxy-5-(2-methylbut-3-ynyl)benzene is sourced from PubChem (CID 83943337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).