4-methoxy-2,3-dimethyl-4-phenylcyclohexa-2,5-dien-1-one

C15H16O2 — CID 134875005

IUPAC4-methoxy-2,3-dimethyl-4-phenylcyclohexa-2,5-dien-1-one
SMILESCOC1(c2ccccc2)C=CC(=O)C(C)=C1C
InChIInChI=1S/C15H16O2/c1-11-12(2)15(17-3,10-9-14(11)16)13-7-5-4-6-8-13/h4-10H,1-3H3
InChIKeyMSTFVJJEMRMUQX-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.00
Rot. Bonds2

About 4-methoxy-2,3-dimethyl-4-phenylcyclohexa-2,5-dien-1-one

4-methoxy-2,3-dimethyl-4-phenylcyclohexa-2,5-dien-1-one (PubChem CID 134875005) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-methoxy-2,3-dimethyl-4-phenylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-methoxy-2,3-dimethyl-4-phenylcyclohexa-2,5-dien-1-one
PubChem CID134875005
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name4-methoxy-2,3-dimethyl-4-phenylcyclohexa-2,5-dien-1-one
SMILESCOC1(c2ccccc2)C=CC(=O)C(C)=C1C
InChIInChI=1S/C15H16O2/c1-11-12(2)15(17-3,10-9-14(11)16)13-7-5-4-6-8-13/h4-10H,1-3H3
InChIKeyMSTFVJJEMRMUQX-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methoxy-3-methyl-4-phenylcyclohexa-2,5-dien-1-one
CID 15732556
2,3,4,5-tetramethyl-6,6-diphenylcyclohexa-2,4-dien-1-one
CID 627423
2,3,4,5,6-pentamethyl-6-phenylcyclohexa-2,4-dien-1-one
CID 23266763
1-methoxy-4-methyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 175187792
4-methoxy-4-phenylcyclohexan-1-one
CID 22492992
4-methoxy-2-methyl-4-(4-methylphenyl)cyclohexa-2,5-dien-1-one
CID 134874926
4-hydroxy-3-methyl-2-[(2-methylpropan-2-yl)oxy]-4-phenylcyclobut-2-en-1-one
CID 102499423
(1-methoxy-2,4-dimethyl-3,5-diphenylcyclopenta-2,4-dien-1-yl)benzene
CID 102256835
(7S,8R)-7,8-dimethoxy-7,8-diphenylbicyclo[4.2.0]octa-1,3,5-triene
CID 10591514
4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid
CID 152749301
2-chloro-3,3,4,4-tetramethoxy-2-phenylcyclobutan-1-one
CID 12600053
2,3,4,4-tetramethoxycyclohexa-2,5-dien-1-one
CID 118664501

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,3-dimethyl-4-phenylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-methoxy-2,3-dimethyl-4-phenylcyclohexa-2,5-dien-1-one (CID 134875005) is 4-methoxy-2,3-dimethyl-4-phenylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-methoxy-2,3-dimethyl-4-phenylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-methoxy-2,3-dimethyl-4-phenylcyclohexa-2,5-dien-1-one is COC1(c2ccccc2)C=CC(=O)C(C)=C1C.
What is the InChIKey of 4-methoxy-2,3-dimethyl-4-phenylcyclohexa-2,5-dien-1-one?
The InChIKey is MSTFVJJEMRMUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-11-12(2)15(17-3,10-9-14(11)16)13-7-5-4-6-8-13/h4-10H,1-3H3.
What are the key properties of 4-methoxy-2,3-dimethyl-4-phenylcyclohexa-2,5-dien-1-one?
4-methoxy-2,3-dimethyl-4-phenylcyclohexa-2,5-dien-1-one has a molecular weight of 228.29 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,3-dimethyl-4-phenylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 134875005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).