sodium (2Z,4E)-1-ethoxy-6-(4-methoxyphenyl)-1,6-dioxohexa-2,4-dien-2-olate

C15H15NaO5 — CID 23699163

IUPACsodium (2Z,4E)-1-ethoxy-6-(4-methoxyphenyl)-1,6-dioxohexa-2,4-dien-2-olate
SMILESCCOC(=O)/C([O-])=C/C=C/C(=O)c1ccc(OC)cc1.[Na+]
InChIInChI=1S/C15H16O5.Na/c1-3-20-15(18)14(17)6-4-5-13(16)11-7-9-12(19-2)10-8-11;/h4-10,17H,3H2,1-2H3;/q;+1/p-1/b5-4+,14-6-;
InChIKeyNVPTWESLPBCGAB-WDUKEEFASA-M
MW298.27 g/mol
LogP-1.75
Rot. Bonds6

About sodium (2Z,4E)-1-ethoxy-6-(4-methoxyphenyl)-1,6-dioxohexa-2,4-dien-2-olate

sodium (2Z,4E)-1-ethoxy-6-(4-methoxyphenyl)-1,6-dioxohexa-2,4-dien-2-olate (PubChem CID 23699163) has the molecular formula C15H15NaO5 and a molecular weight of 298.27 g/mol. Its IUPAC name is sodium (2Z,4E)-1-ethoxy-6-(4-methoxyphenyl)-1,6-dioxohexa-2,4-dien-2-olate.

Molecular Properties

Compound Namesodium (2Z,4E)-1-ethoxy-6-(4-methoxyphenyl)-1,6-dioxohexa-2,4-dien-2-olate
PubChem CID23699163
Molecular FormulaC15H15NaO5
Molecular Weight298.27 g/mol
Exact Mass298.08
IUPAC Namesodium (2Z,4E)-1-ethoxy-6-(4-methoxyphenyl)-1,6-dioxohexa-2,4-dien-2-olate
SMILESCCOC(=O)/C([O-])=C/C=C/C(=O)c1ccc(OC)cc1.[Na+]
InChIInChI=1S/C15H16O5.Na/c1-3-20-15(18)14(17)6-4-5-13(16)11-7-9-12(19-2)10-8-11;/h4-10,17H,3H2,1-2H3;/q;+1/p-1/b5-4+,14-6-;
InChIKeyNVPTWESLPBCGAB-WDUKEEFASA-M
XLogP-1.75
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 5-1.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium (2Z,4E)-1-ethoxy-6-(4-methylphenyl)-1,6-dioxohexa-2,4-dien-2-olate
CID 23721071
ethyl 3,3-bis(4-methoxyphenyl)-2-methylprop-2-enoate
CID 19421674
3-chloro-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27468
ethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 13295310
ethyl (E)-3-(4-methoxyphenyl)-2-methylbut-2-enoate
CID 14981539
(E)-3-ethoxy-3-methoxy-1-(4-methoxyphenyl)prop-2-en-1-one
CID 59487970
ethyl 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 11727535
ethyl 2-(4-methoxyphenyl)-2-(4-methoxyphenyl)iminoacetate
CID 11370410
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
triethyl-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]azanium chloride
CID 72737997
ethyl (Z)-2,3-difluoro-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 102175200
5-(4-methoxyphenyl)hepta-2,4-dienoic acid
CID 54040855

Frequently Asked Questions

What is the IUPAC name of sodium (2Z,4E)-1-ethoxy-6-(4-methoxyphenyl)-1,6-dioxohexa-2,4-dien-2-olate?
The IUPAC name of sodium (2Z,4E)-1-ethoxy-6-(4-methoxyphenyl)-1,6-dioxohexa-2,4-dien-2-olate (CID 23699163) is sodium (2Z,4E)-1-ethoxy-6-(4-methoxyphenyl)-1,6-dioxohexa-2,4-dien-2-olate.
What is the SMILES notation for sodium (2Z,4E)-1-ethoxy-6-(4-methoxyphenyl)-1,6-dioxohexa-2,4-dien-2-olate?
The canonical SMILES for sodium (2Z,4E)-1-ethoxy-6-(4-methoxyphenyl)-1,6-dioxohexa-2,4-dien-2-olate is CCOC(=O)/C([O-])=C/C=C/C(=O)c1ccc(OC)cc1.[Na+].
What is the InChIKey of sodium (2Z,4E)-1-ethoxy-6-(4-methoxyphenyl)-1,6-dioxohexa-2,4-dien-2-olate?
The InChIKey is NVPTWESLPBCGAB-WDUKEEFASA-M. The full InChI is InChI=1S/C15H16O5.Na/c1-3-20-15(18)14(17)6-4-5-13(16)11-7-9-12(19-2)10-8-11;/h4-10,17H,3H2,1-2H3;/q;+1/p-1/b5-4+,14-6-;.
What are the key properties of sodium (2Z,4E)-1-ethoxy-6-(4-methoxyphenyl)-1,6-dioxohexa-2,4-dien-2-olate?
sodium (2Z,4E)-1-ethoxy-6-(4-methoxyphenyl)-1,6-dioxohexa-2,4-dien-2-olate has a molecular weight of 298.27 g/mol, XLogP of -1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2Z,4E)-1-ethoxy-6-(4-methoxyphenyl)-1,6-dioxohexa-2,4-dien-2-olate is sourced from PubChem (CID 23699163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).