1-(chloromethyl)-2,5-dimethoxy-4-(2-phenylethenyl)benzene

C17H17ClO2 — CID 67839791

IUPAC1-(chloromethyl)-2,5-dimethoxy-4-(2-phenylethenyl)benzene
SMILESCOc1cc(CCl)c(OC)cc1C=Cc1ccccc1
InChIInChI=1S/C17H17ClO2/c1-19-16-11-15(12-18)17(20-2)10-14(16)9-8-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeyDTIMVMYLHJYOMT-UHFFFAOYSA-N
MW288.77 g/mol
LogP4.61
Rot. Bonds5

About 1-(chloromethyl)-2,5-dimethoxy-4-(2-phenylethenyl)benzene

1-(chloromethyl)-2,5-dimethoxy-4-(2-phenylethenyl)benzene (PubChem CID 67839791) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is 1-(chloromethyl)-2,5-dimethoxy-4-(2-phenylethenyl)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-2,5-dimethoxy-4-(2-phenylethenyl)benzene
PubChem CID67839791
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Name1-(chloromethyl)-2,5-dimethoxy-4-(2-phenylethenyl)benzene
SMILESCOc1cc(CCl)c(OC)cc1C=Cc1ccccc1
InChIInChI=1S/C17H17ClO2/c1-19-16-11-15(12-18)17(20-2)10-14(16)9-8-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChIKeyDTIMVMYLHJYOMT-UHFFFAOYSA-N
XLogP4.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4,5-dimethoxy-2-(2-phenylethenyl)benzene
CID 174823899
4-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-2,5-dimethoxyphenyl]ethenyl]aniline;propane
CID 90729322
1-(2-chloroethoxy)-2-[(E)-2-phenylethenyl]benzene
CID 22755686
1,2,3-trimethoxy-4-(2-phenylethenyl)benzene
CID 53422272
1,2,3-trimethoxy-4-[(E)-2-phenylethenyl]benzene
CID 15696375
1,2-dimethoxy-4-nitro-5-[(E)-2-phenylethenyl]benzene
CID 101203170
1-chloro-3-[(E)-2-(2-methoxyphenyl)ethenyl]benzene
CID 139240530
1-methoxy-2-[(E)-2-phenylethenyl]-4-(trifluoromethoxy)benzene
CID 141369705
1,3,5-trimethoxy-2-(2-phenylethenyl)benzene
CID 3809571
1-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxybenzene
CID 101056714
1-[2-methoxy-5-[(E)-2-phenylethenyl]phenyl]-N-methylmethanamine
CID 56707768
4-[(E)-2-[4-[(E)-2-[3,5-bis[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dimethoxyphenyl]ethenyl]-N,N-dimethylaniline
CID 101371882

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2,5-dimethoxy-4-(2-phenylethenyl)benzene?
The IUPAC name of 1-(chloromethyl)-2,5-dimethoxy-4-(2-phenylethenyl)benzene (CID 67839791) is 1-(chloromethyl)-2,5-dimethoxy-4-(2-phenylethenyl)benzene.
What is the SMILES notation for 1-(chloromethyl)-2,5-dimethoxy-4-(2-phenylethenyl)benzene?
The canonical SMILES for 1-(chloromethyl)-2,5-dimethoxy-4-(2-phenylethenyl)benzene is COc1cc(CCl)c(OC)cc1C=Cc1ccccc1.
What is the InChIKey of 1-(chloromethyl)-2,5-dimethoxy-4-(2-phenylethenyl)benzene?
The InChIKey is DTIMVMYLHJYOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2/c1-19-16-11-15(12-18)17(20-2)10-14(16)9-8-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3.
What are the key properties of 1-(chloromethyl)-2,5-dimethoxy-4-(2-phenylethenyl)benzene?
1-(chloromethyl)-2,5-dimethoxy-4-(2-phenylethenyl)benzene has a molecular weight of 288.77 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2,5-dimethoxy-4-(2-phenylethenyl)benzene is sourced from PubChem (CID 67839791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).