4-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one

C16H16O4 — CID 15011206

IUPAC4-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one
SMILESCOc1ccc(-c2cccc(=O)cc2)c(OC)c1OC
InChIInChI=1S/C16H16O4/c1-18-14-10-9-13(15(19-2)16(14)20-3)11-5-4-6-12(17)8-7-11/h4-10H,1-3H3
InChIKeyATCMDBYICGJOIW-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.74
Rot. Bonds4

About 4-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one

4-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one (PubChem CID 15011206) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name4-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one
PubChem CID15011206
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name4-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one
SMILESCOc1ccc(-c2cccc(=O)cc2)c(OC)c1OC
InChIInChI=1S/C16H16O4/c1-18-14-10-9-13(15(19-2)16(14)20-3)11-5-4-6-12(17)8-7-11/h4-10H,1-3H3
InChIKeyATCMDBYICGJOIW-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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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 4-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one (CID 15011206) is 4-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 4-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 4-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one is COc1ccc(-c2cccc(=O)cc2)c(OC)c1OC.
What is the InChIKey of 4-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one?
The InChIKey is ATCMDBYICGJOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-18-14-10-9-13(15(19-2)16(14)20-3)11-5-4-6-12(17)8-7-11/h4-10H,1-3H3.
What are the key properties of 4-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one?
4-(2,3,4-trimethoxyphenyl)cyclohepta-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 4-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 15011206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).