1-chloro-3-(3-methoxyphenyl)benzene;trideca-1,3,5,7,9,11-hexayne

C26H15ClO — CID 158824739

IUPAC1-chloro-3-(3-methoxyphenyl)benzene;trideca-1,3,5,7,9,11-hexayne
SMILESC#CC#CC#CC#CC#CC#CC.COc1cccc(-c2cccc(Cl)c2)c1
InChIInChI=1S/C13H11ClO.C13H4/c1-15-13-7-3-5-11(9-13)10-4-2-6-12(14)8-10;1-3-5-7-9-11-13-12-10-8-6-4-2/h2-9H,1H3;1H,2H3
InChIKeyIWHXCJBUKUUAKG-UHFFFAOYSA-N
MW378.86 g/mol
LogP4.67
Rot. Bonds2

About 1-chloro-3-(3-methoxyphenyl)benzene;trideca-1,3,5,7,9,11-hexayne

1-chloro-3-(3-methoxyphenyl)benzene;trideca-1,3,5,7,9,11-hexayne (PubChem CID 158824739) has the molecular formula C26H15ClO and a molecular weight of 378.86 g/mol. Its IUPAC name is 1-chloro-3-(3-methoxyphenyl)benzene;trideca-1,3,5,7,9,11-hexayne.

Molecular Properties

Compound Name1-chloro-3-(3-methoxyphenyl)benzene;trideca-1,3,5,7,9,11-hexayne
PubChem CID158824739
Molecular FormulaC26H15ClO
Molecular Weight378.86 g/mol
Exact Mass378.08
IUPAC Name1-chloro-3-(3-methoxyphenyl)benzene;trideca-1,3,5,7,9,11-hexayne
SMILESC#CC#CC#CC#CC#CC#CC.COc1cccc(-c2cccc(Cl)c2)c1
InChIInChI=1S/C13H11ClO.C13H4/c1-15-13-7-3-5-11(9-13)10-4-2-6-12(14)8-10;1-3-5-7-9-11-13-12-10-8-6-4-2/h2-9H,1H3;1H,2H3
InChIKeyIWHXCJBUKUUAKG-UHFFFAOYSA-N
XLogP4.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

hexadeca-2,4,6,8,10,12,14-heptayne;1-methoxy-3-(4-methylphenyl)benzene
CID 158800989
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
3-chloro-5-(3-methoxyphenyl)pyridine
CID 173285153
1,3,5-trichloro-2-(3-methoxyphenyl)benzene
CID 57304526
2-chloro-1-fluoro-4-(3-methoxyphenyl)benzene
CID 91071120
4-(3-chlorophenyl)-1-ethynyl-2-methoxybenzene
CID 146034914
1-methoxy-3-[4-(4-methoxyphenyl)phenyl]benzene
CID 25138852
3-chloro-5-(3-methoxyphenyl)benzoic acid
CID 53225426
1-methoxy-4-[3-(3-methoxyphenyl)phenyl]benzene
CID 66934064
1-bromo-3-(3-methoxyphenyl)benzene
CID 2757034
ethane;1-methoxy-3-(3-methylphenyl)benzene
CID 142945497

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-methoxyphenyl)benzene;trideca-1,3,5,7,9,11-hexayne?
The IUPAC name of 1-chloro-3-(3-methoxyphenyl)benzene;trideca-1,3,5,7,9,11-hexayne (CID 158824739) is 1-chloro-3-(3-methoxyphenyl)benzene;trideca-1,3,5,7,9,11-hexayne.
What is the SMILES notation for 1-chloro-3-(3-methoxyphenyl)benzene;trideca-1,3,5,7,9,11-hexayne?
The canonical SMILES for 1-chloro-3-(3-methoxyphenyl)benzene;trideca-1,3,5,7,9,11-hexayne is C#CC#CC#CC#CC#CC#CC.COc1cccc(-c2cccc(Cl)c2)c1.
What is the InChIKey of 1-chloro-3-(3-methoxyphenyl)benzene;trideca-1,3,5,7,9,11-hexayne?
The InChIKey is IWHXCJBUKUUAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO.C13H4/c1-15-13-7-3-5-11(9-13)10-4-2-6-12(14)8-10;1-3-5-7-9-11-13-12-10-8-6-4-2/h2-9H,1H3;1H,2H3.
What are the key properties of 1-chloro-3-(3-methoxyphenyl)benzene;trideca-1,3,5,7,9,11-hexayne?
1-chloro-3-(3-methoxyphenyl)benzene;trideca-1,3,5,7,9,11-hexayne has a molecular weight of 378.86 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-methoxyphenyl)benzene;trideca-1,3,5,7,9,11-hexayne is sourced from PubChem (CID 158824739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).