2,3-dimethoxy-5-(4-methoxyphenyl)-6-methylcyclohexa-2,5-diene-1,4-dione

C16H16O5 — CID 53495227

IUPAC2,3-dimethoxy-5-(4-methoxyphenyl)-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(c2ccc(OC)cc2)=C(C)C1=O
InChIInChI=1S/C16H16O5/c1-9-12(10-5-7-11(19-2)8-6-10)14(18)16(21-4)15(20-3)13(9)17/h5-8H,1-4H3
InChIKeyLYBMBEGFPFWSEI-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.12
Rot. Bonds4

About 2,3-dimethoxy-5-(4-methoxyphenyl)-6-methylcyclohexa-2,5-diene-1,4-dione

2,3-dimethoxy-5-(4-methoxyphenyl)-6-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 53495227) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2,3-dimethoxy-5-(4-methoxyphenyl)-6-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-(4-methoxyphenyl)-6-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID53495227
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name2,3-dimethoxy-5-(4-methoxyphenyl)-6-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(c2ccc(OC)cc2)=C(C)C1=O
InChIInChI=1S/C16H16O5/c1-9-12(10-5-7-11(19-2)8-6-10)14(18)16(21-4)15(20-3)13(9)17/h5-8H,1-4H3
InChIKeyLYBMBEGFPFWSEI-UHFFFAOYSA-N
XLogP2.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2,4-bis(4-methoxyphenyl)-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-2,5-bis(4-methoxyphenyl)-4-phenylcyclopenta-2,4-dien-1-one
CID 70843008
5-methoxy-3,4-bis(4-methoxyphenyl)-7-phenyl-1-benzofuran-2,6-dione
CID 163039669
2,3-bis(4-methoxyphenyl)inden-1-one
CID 10991496
(5Z)-5-ethylidene-2-(4-methoxyphenyl)-3-methylcyclopent-2-en-1-one
CID 10421306
3-(4-methoxyphenyl)-4-(2-methylphenyl)pyrrole-2,5-dione
CID 53254280
2,5-dihydroxy-3-(4-hydroxyphenyl)-6-(4-methoxyphenyl)cyclohexa-2,5-diene-1,4-dione
CID 139590812
3-(4-methoxyphenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 150304868
4-(4-methoxyphenyl)-3-phenyl-1,2-dihydropyrrol-5-one
CID 56649060
2-(4-methoxyphenyl)-3-oxoindene-1-carbaldehyde
CID 57326285
1-(113C)methoxy-4-methylbenzene
CID 166176950
4-chloro-5-(4-methoxyphenyl)furan-2,3-dione
CID 13308165
3-(4-methoxyphenyl)-4-methylcyclobut-3-ene-1,2-dione
CID 14737857

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-(4-methoxyphenyl)-6-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-(4-methoxyphenyl)-6-methylcyclohexa-2,5-diene-1,4-dione (CID 53495227) is 2,3-dimethoxy-5-(4-methoxyphenyl)-6-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-(4-methoxyphenyl)-6-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-(4-methoxyphenyl)-6-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(c2ccc(OC)cc2)=C(C)C1=O.
What is the InChIKey of 2,3-dimethoxy-5-(4-methoxyphenyl)-6-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is LYBMBEGFPFWSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-9-12(10-5-7-11(19-2)8-6-10)14(18)16(21-4)15(20-3)13(9)17/h5-8H,1-4H3.
What are the key properties of 2,3-dimethoxy-5-(4-methoxyphenyl)-6-methylcyclohexa-2,5-diene-1,4-dione?
2,3-dimethoxy-5-(4-methoxyphenyl)-6-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 288.30 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-(4-methoxyphenyl)-6-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 53495227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).