sodium 2-(4-methoxyphenyl)-4-oxobut-2-enoate

C11H9NaO4 — CID 158536911

IUPACsodium 2-(4-methoxyphenyl)-4-oxobut-2-enoate
SMILESCOc1ccc(C(=CC=O)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C11H10O4.Na/c1-15-9-4-2-8(3-5-9)10(6-7-12)11(13)14;/h2-7H,1H3,(H,13,14);/q;+1/p-1
InChIKeyHOAZXDMGTCBWQQ-UHFFFAOYSA-M
MW228.18 g/mol
LogP-2.97
Rot. Bonds4

About sodium 2-(4-methoxyphenyl)-4-oxobut-2-enoate

sodium 2-(4-methoxyphenyl)-4-oxobut-2-enoate (PubChem CID 158536911) has the molecular formula C11H9NaO4 and a molecular weight of 228.18 g/mol. Its IUPAC name is sodium 2-(4-methoxyphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namesodium 2-(4-methoxyphenyl)-4-oxobut-2-enoate
PubChem CID158536911
Molecular FormulaC11H9NaO4
Molecular Weight228.18 g/mol
Exact Mass228.04
IUPAC Namesodium 2-(4-methoxyphenyl)-4-oxobut-2-enoate
SMILESCOc1ccc(C(=CC=O)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C11H10O4.Na/c1-15-9-4-2-8(3-5-9)10(6-7-12)11(13)14;/h2-7H,1H3,(H,13,14);/q;+1/p-1
InChIKeyHOAZXDMGTCBWQQ-UHFFFAOYSA-M
XLogP-2.97
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 5-2.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-methoxyphenyl)-3-sulfanylprop-2-enal
CID 14530924
(Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enal
CID 14547230
(Z)-3-(6-methoxynaphthalen-2-yl)but-2-enal
CID 42611332
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
formic acid;methyl 4-methoxybenzoate
CID 159779883
3-anilino-2-(4-methoxyphenyl)prop-2-enoic acid
CID 70039469
4-(4-methoxybenzoyl)benzaldehyde
CID 56593020
3-chloro-1-(4-methoxyphenyl)prop-2-en-1-one
CID 27468
N-formyl-4-methoxybenzamide
CID 10856056
(E)-2,3-bis(4-methoxyphenyl)prop-2-enamide
CID 11358044
(Z)-4-(dimethylamino)-3-(4-methoxyphenyl)but-3-en-2-one
CID 13091149
4-methoxybenzoic acid;hydrobromide
CID 172731707

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-methoxyphenyl)-4-oxobut-2-enoate?
The IUPAC name of sodium 2-(4-methoxyphenyl)-4-oxobut-2-enoate (CID 158536911) is sodium 2-(4-methoxyphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for sodium 2-(4-methoxyphenyl)-4-oxobut-2-enoate?
The canonical SMILES for sodium 2-(4-methoxyphenyl)-4-oxobut-2-enoate is COc1ccc(C(=CC=O)C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-(4-methoxyphenyl)-4-oxobut-2-enoate?
The InChIKey is HOAZXDMGTCBWQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H10O4.Na/c1-15-9-4-2-8(3-5-9)10(6-7-12)11(13)14;/h2-7H,1H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 2-(4-methoxyphenyl)-4-oxobut-2-enoate?
sodium 2-(4-methoxyphenyl)-4-oxobut-2-enoate has a molecular weight of 228.18 g/mol, XLogP of -2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-methoxyphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 158536911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).