1-chloro-4-[6-methoxy-2-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]benzene

C20H19ClO — CID 173189744

IUPAC1-chloro-4-[6-methoxy-2-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]benzene
SMILESCOC1=CCCC(c2cccc(C)c2)=C1c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClO/c1-14-5-3-6-16(13-14)18-7-4-8-19(22-2)20(18)15-9-11-17(21)12-10-15/h3,5-6,8-13H,4,7H2,1-2H3
InChIKeyRASGCUGBSMDICI-UHFFFAOYSA-N
MW310.82 g/mol
LogP5.88
Rot. Bonds3

About 1-chloro-4-[6-methoxy-2-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]benzene

1-chloro-4-[6-methoxy-2-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]benzene (PubChem CID 173189744) has the molecular formula C20H19ClO and a molecular weight of 310.82 g/mol. Its IUPAC name is 1-chloro-4-[6-methoxy-2-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]benzene.

Molecular Properties

Compound Name1-chloro-4-[6-methoxy-2-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]benzene
PubChem CID173189744
Molecular FormulaC20H19ClO
Molecular Weight310.82 g/mol
Exact Mass310.11
IUPAC Name1-chloro-4-[6-methoxy-2-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]benzene
SMILESCOC1=CCCC(c2cccc(C)c2)=C1c1ccc(Cl)cc1
InChIInChI=1S/C20H19ClO/c1-14-5-3-6-16(13-14)18-7-4-8-19(22-2)20(18)15-9-11-17(21)12-10-15/h3,5-6,8-13H,4,7H2,1-2H3
InChIKeyRASGCUGBSMDICI-UHFFFAOYSA-N
XLogP5.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.82
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Chlorophenyl)-3-methoxy-1,2-dioxaspiro[5.5]undec-4-ene
CID 10517924
Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-(phenylmethyl)-
CID 3067142
2-(4-Chlorophenyl)-5,5-dimethyl-2-phenylfuran
CID 12283018
3-Methyl-2-(p-chlorophenyl)butyl m-(trifluoromethyl)benzyl ether
CID 21604655
1-Chloro-4-(1-phenylmethoxybut-3-enyl)benzene
CID 11821764
2-(4-chlorophenyl)-3,4-dihydro-2H-pyran
CID 11356028
4-(4-chlorophenyl)-2-phenyl-3,6-dihydro-2H-pyran
CID 101562365
1-[1-(4-Chlorophenyl)ethoxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 88445155
4-Chloro-2-fluoro-1-(1-methoxy-4-methylidenecyclohexyl)benzene
CID 118904855
4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-3H-pyran
CID 141210676
1-[2-[(4-Chlorophenyl)methoxy]propyl]-2,4-difluoro-3-(propan-2-yloxymethyl)benzene
CID 146551830
1-[2-[(4-Chlorophenyl)methoxy]ethyl]-2,4-difluoro-3-(propan-2-yloxymethyl)benzene
CID 146551901

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[6-methoxy-2-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]benzene?
The IUPAC name of 1-chloro-4-[6-methoxy-2-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]benzene (CID 173189744) is 1-chloro-4-[6-methoxy-2-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]benzene.
What is the SMILES notation for 1-chloro-4-[6-methoxy-2-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]benzene?
The canonical SMILES for 1-chloro-4-[6-methoxy-2-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]benzene is COC1=CCCC(c2cccc(C)c2)=C1c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[6-methoxy-2-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]benzene?
The InChIKey is RASGCUGBSMDICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO/c1-14-5-3-6-16(13-14)18-7-4-8-19(22-2)20(18)15-9-11-17(21)12-10-15/h3,5-6,8-13H,4,7H2,1-2H3.
What are the key properties of 1-chloro-4-[6-methoxy-2-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]benzene?
1-chloro-4-[6-methoxy-2-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]benzene has a molecular weight of 310.82 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[6-methoxy-2-(3-methylphenyl)cyclohexa-1,5-dien-1-yl]benzene is sourced from PubChem (CID 173189744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).