2-(2,5-dimethoxyphenyl)-7-methoxycyclohepta-2,4,6-trien-1-one

C16H16O4 — CID 617857

IUPAC2-(2,5-dimethoxyphenyl)-7-methoxycyclohepta-2,4,6-trien-1-one
SMILESCOc1ccc(OC)c(-c2ccccc(OC)c2=O)c1
InChIInChI=1S/C16H16O4/c1-18-11-8-9-14(19-2)13(10-11)12-6-4-5-7-15(20-3)16(12)17/h4-10H,1-3H3
InChIKeyMVSVXPOZIYWXJA-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.74
Rot. Bonds4

About 2-(2,5-dimethoxyphenyl)-7-methoxycyclohepta-2,4,6-trien-1-one

2-(2,5-dimethoxyphenyl)-7-methoxycyclohepta-2,4,6-trien-1-one (PubChem CID 617857) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-(2,5-dimethoxyphenyl)-7-methoxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-(2,5-dimethoxyphenyl)-7-methoxycyclohepta-2,4,6-trien-1-one
PubChem CID617857
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name2-(2,5-dimethoxyphenyl)-7-methoxycyclohepta-2,4,6-trien-1-one
SMILESCOc1ccc(OC)c(-c2ccccc(OC)c2=O)c1
InChIInChI=1S/C16H16O4/c1-18-11-8-9-14(19-2)13(10-11)12-6-4-5-7-15(20-3)16(12)17/h4-10H,1-3H3
InChIKeyMVSVXPOZIYWXJA-UHFFFAOYSA-N
XLogP2.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-fluoro-4-methoxy-2-(2-methoxyphenyl)benzene
CID 69262125
2-[4-(2,5-dimethoxyphenyl)phenyl]-1,4-dimethoxybenzene
CID 172792841
2,3-bis(2,5-dimethoxyphenyl)-5,6-dimethylcyclohexa-2,5-diene-1,4-dione
CID 11038757
1-[2-(2,4-dimethoxyphenyl)phenyl]-2,4-dimethoxybenzene
CID 70200625
6-(2,5-dimethoxyphenyl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 71476627
methyl 5-methoxy-2-(2-methoxyphenyl)benzoate
CID 11844441
6-methoxy-2-(2-methoxyphenyl)chromen-4-one
CID 676288
2-[4-methoxy-2-(2-methoxyphenyl)phenyl]prop-2-enamide
CID 175887500
2-(2,5-dimethoxyphenyl)-1,4-dimethylbenzene
CID 9003880
1-[2-(2,5-dimethoxyphenyl)-5-fluorophenyl]ethanone
CID 175647048
1-(2,5-dimethoxyphenyl)indole-2,3-dione
CID 53359249
6-(2,5-dimethoxyphenyl)-3-methyl-1,2-diphenylpyridin-4-one
CID 14303860

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxyphenyl)-7-methoxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-(2,5-dimethoxyphenyl)-7-methoxycyclohepta-2,4,6-trien-1-one (CID 617857) is 2-(2,5-dimethoxyphenyl)-7-methoxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-(2,5-dimethoxyphenyl)-7-methoxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-(2,5-dimethoxyphenyl)-7-methoxycyclohepta-2,4,6-trien-1-one is COc1ccc(OC)c(-c2ccccc(OC)c2=O)c1.
What is the InChIKey of 2-(2,5-dimethoxyphenyl)-7-methoxycyclohepta-2,4,6-trien-1-one?
The InChIKey is MVSVXPOZIYWXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-18-11-8-9-14(19-2)13(10-11)12-6-4-5-7-15(20-3)16(12)17/h4-10H,1-3H3.
What are the key properties of 2-(2,5-dimethoxyphenyl)-7-methoxycyclohepta-2,4,6-trien-1-one?
2-(2,5-dimethoxyphenyl)-7-methoxycyclohepta-2,4,6-trien-1-one has a molecular weight of 272.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxyphenyl)-7-methoxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 617857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).