4-benzhydrylidene-2,6-dimethoxycyclohexa-2,5-dien-1-one

C21H18O3 — CID 86205209

IUPAC4-benzhydrylidene-2,6-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1=CC(=C(c2ccccc2)c2ccccc2)C=C(OC)C1=O
InChIInChI=1S/C21H18O3/c1-23-18-13-17(14-19(24-2)21(18)22)20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14H,1-2H3
InChIKeyCAYZCOSDSMRHFG-UHFFFAOYSA-N
MW318.37 g/mol
LogP4.13
Rot. Bonds4

About 4-benzhydrylidene-2,6-dimethoxycyclohexa-2,5-dien-1-one

4-benzhydrylidene-2,6-dimethoxycyclohexa-2,5-dien-1-one (PubChem CID 86205209) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-benzhydrylidene-2,6-dimethoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-benzhydrylidene-2,6-dimethoxycyclohexa-2,5-dien-1-one
PubChem CID86205209
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Name4-benzhydrylidene-2,6-dimethoxycyclohexa-2,5-dien-1-one
SMILESCOC1=CC(=C(c2ccccc2)c2ccccc2)C=C(OC)C1=O
InChIInChI=1S/C21H18O3/c1-23-18-13-17(14-19(24-2)21(18)22)20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14H,1-2H3
InChIKeyCAYZCOSDSMRHFG-UHFFFAOYSA-N
XLogP4.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzhydrylidene-2,6-dimethoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 4-benzhydrylidene-2,6-dimethoxycyclohexa-2,5-dien-1-one (CID 86205209) is 4-benzhydrylidene-2,6-dimethoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-benzhydrylidene-2,6-dimethoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-benzhydrylidene-2,6-dimethoxycyclohexa-2,5-dien-1-one is COC1=CC(=C(c2ccccc2)c2ccccc2)C=C(OC)C1=O.
What is the InChIKey of 4-benzhydrylidene-2,6-dimethoxycyclohexa-2,5-dien-1-one?
The InChIKey is CAYZCOSDSMRHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3/c1-23-18-13-17(14-19(24-2)21(18)22)20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14H,1-2H3.
What are the key properties of 4-benzhydrylidene-2,6-dimethoxycyclohexa-2,5-dien-1-one?
4-benzhydrylidene-2,6-dimethoxycyclohexa-2,5-dien-1-one has a molecular weight of 318.37 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydrylidene-2,6-dimethoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 86205209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).