4-[bis(4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-one

C21H20O3 — CID 21182579

IUPAC4-[bis(4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-one
SMILESCOc1ccc(C(C2=CCC(=O)C=C2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H20O3/c1-23-19-11-5-16(6-12-19)21(15-3-9-18(22)10-4-15)17-7-13-20(24-2)14-8-17/h3-9,11-14,21H,10H2,1-2H3
InChIKeyKCSDZJMUNOKJRW-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.29
Rot. Bonds5

About 4-[bis(4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-one

4-[bis(4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-one (PubChem CID 21182579) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[bis(4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-[bis(4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-one
PubChem CID21182579
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name4-[bis(4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-one
SMILESCOc1ccc(C(C2=CCC(=O)C=C2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H20O3/c1-23-19-11-5-16(6-12-19)21(15-3-9-18(22)10-4-15)17-7-13-20(24-2)14-8-17/h3-9,11-14,21H,10H2,1-2H3
InChIKeyKCSDZJMUNOKJRW-UHFFFAOYSA-N
XLogP4.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 4-[bis(4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-one (CID 21182579) is 4-[bis(4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-[bis(4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-[bis(4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-one is COc1ccc(C(C2=CCC(=O)C=C2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[bis(4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-one?
The InChIKey is KCSDZJMUNOKJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3/c1-23-19-11-5-16(6-12-19)21(15-3-9-18(22)10-4-15)17-7-13-20(24-2)14-8-17/h3-9,11-14,21H,10H2,1-2H3.
What are the key properties of 4-[bis(4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-one?
4-[bis(4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-one has a molecular weight of 320.39 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-methoxyphenyl)methyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 21182579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).