methyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate

C14H14O4 — CID 90880390

IUPACmethyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate
SMILESCOC(=O)C(=CC(=O)C=Cc1ccccc1)OC
InChIInChI=1S/C14H14O4/c1-17-13(14(16)18-2)10-12(15)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyZTNWJRLQUZKEDS-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.97
Rot. Bonds5

About methyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate

methyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate (PubChem CID 90880390) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate.

Molecular Properties

Compound Namemethyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate
PubChem CID90880390
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Namemethyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate
SMILESCOC(=O)C(=CC(=O)C=Cc1ccccc1)OC
InChIInChI=1S/C14H14O4/c1-17-13(14(16)18-2)10-12(15)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyZTNWJRLQUZKEDS-UHFFFAOYSA-N
XLogP1.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-phenylhexa-1,4-dien-3-one
CID 73164511
(1E,4Z,6E)-5-hydroxy-1,7-diphenylhepta-1,4,6-trien-3-one
CID 6474898
methyl 4-oxo-6-phenylhexa-2,5-dienoate
CID 57362438
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(4E)-1,1-bis(methylsulfanyl)-5-phenylpenta-1,4-dien-3-one
CID 11747078
methyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate
CID 23634618
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate?
The IUPAC name of methyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate (CID 90880390) is methyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate.
What is the SMILES notation for methyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate?
The canonical SMILES for methyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate is COC(=O)C(=CC(=O)C=Cc1ccccc1)OC.
What is the InChIKey of methyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate?
The InChIKey is ZTNWJRLQUZKEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-17-13(14(16)18-2)10-12(15)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3.
What are the key properties of methyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate?
methyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate has a molecular weight of 246.26 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate is sourced from PubChem (CID 90880390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).