2-methoxy-5-[2-(4-methoxyphenyl)ethynyl]cyclohepta-2,4,6-trien-1-one

C17H14O3 — CID 102256695

IUPAC2-methoxy-5-[2-(4-methoxyphenyl)ethynyl]cyclohepta-2,4,6-trien-1-one
SMILESCOc1ccc(C#Cc2ccc(OC)c(=O)cc2)cc1
InChIInChI=1S/C17H14O3/c1-19-15-9-5-13(6-10-15)3-4-14-7-11-16(18)17(20-2)12-8-14/h5-12H,1-2H3
InChIKeyKPBLBJXSOSCXAI-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.46
Rot. Bonds2

About 2-methoxy-5-[2-(4-methoxyphenyl)ethynyl]cyclohepta-2,4,6-trien-1-one

2-methoxy-5-[2-(4-methoxyphenyl)ethynyl]cyclohepta-2,4,6-trien-1-one (PubChem CID 102256695) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-methoxy-5-[2-(4-methoxyphenyl)ethynyl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-methoxy-5-[2-(4-methoxyphenyl)ethynyl]cyclohepta-2,4,6-trien-1-one
PubChem CID102256695
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Name2-methoxy-5-[2-(4-methoxyphenyl)ethynyl]cyclohepta-2,4,6-trien-1-one
SMILESCOc1ccc(C#Cc2ccc(OC)c(=O)cc2)cc1
InChIInChI=1S/C17H14O3/c1-19-15-9-5-13(6-10-15)3-4-14-7-11-16(18)17(20-2)12-8-14/h5-12H,1-2H3
InChIKeyKPBLBJXSOSCXAI-UHFFFAOYSA-N
XLogP2.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
2-[2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,4-dimethoxybenzene
CID 102082039
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889
4-[2-(4-methoxyphenyl)ethynyl]pyridine
CID 4595253
7-methoxy-3-[2-(4-methoxyphenyl)ethynyl]-4,8-dimethylchromen-2-one
CID 23730620
2-[2-(3,4-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]pyrazine
CID 171920307
bis[2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]-dimethylsilane
CID 101413036
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
4-methoxy(13C)benzonitrile
CID 175991125
1,2-dimethoxy-4-[2-(4-methoxyphenyl)ethynyl]-5-methylsulfanylbenzene
CID 102261966
4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile
CID 11039418

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[2-(4-methoxyphenyl)ethynyl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-methoxy-5-[2-(4-methoxyphenyl)ethynyl]cyclohepta-2,4,6-trien-1-one (CID 102256695) is 2-methoxy-5-[2-(4-methoxyphenyl)ethynyl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-methoxy-5-[2-(4-methoxyphenyl)ethynyl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-methoxy-5-[2-(4-methoxyphenyl)ethynyl]cyclohepta-2,4,6-trien-1-one is COc1ccc(C#Cc2ccc(OC)c(=O)cc2)cc1.
What is the InChIKey of 2-methoxy-5-[2-(4-methoxyphenyl)ethynyl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is KPBLBJXSOSCXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3/c1-19-15-9-5-13(6-10-15)3-4-14-7-11-16(18)17(20-2)12-8-14/h5-12H,1-2H3.
What are the key properties of 2-methoxy-5-[2-(4-methoxyphenyl)ethynyl]cyclohepta-2,4,6-trien-1-one?
2-methoxy-5-[2-(4-methoxyphenyl)ethynyl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 266.30 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[2-(4-methoxyphenyl)ethynyl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 102256695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).