sodium 4-[[(E)-4-cyclopenta-1,3-dien-1-yl-4-oxobut-2-en-2-yl]amino]benzoate

C16H14NNaO3 — CID 102165034

IUPACsodium 4-[[(E)-4-cyclopenta-1,3-dien-1-yl-4-oxobut-2-en-2-yl]amino]benzoate
SMILESC/C(=C\C(=O)C1=CC=CC1)Nc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C16H15NO3.Na/c1-11(10-15(18)12-4-2-3-5-12)17-14-8-6-13(7-9-14)16(19)20;/h2-4,6-10,17H,5H2,1H3,(H,19,20);/q;+1/p-1/b11-10+;
InChIKeyWDNJBXKCHLARNQ-ASTDGNLGSA-M
MW291.28 g/mol
LogP-1.17
Rot. Bonds5

About sodium 4-[[(E)-4-cyclopenta-1,3-dien-1-yl-4-oxobut-2-en-2-yl]amino]benzoate

sodium 4-[[(E)-4-cyclopenta-1,3-dien-1-yl-4-oxobut-2-en-2-yl]amino]benzoate (PubChem CID 102165034) has the molecular formula C16H14NNaO3 and a molecular weight of 291.28 g/mol. Its IUPAC name is sodium 4-[[(E)-4-cyclopenta-1,3-dien-1-yl-4-oxobut-2-en-2-yl]amino]benzoate.

Molecular Properties

Compound Namesodium 4-[[(E)-4-cyclopenta-1,3-dien-1-yl-4-oxobut-2-en-2-yl]amino]benzoate
PubChem CID102165034
Molecular FormulaC16H14NNaO3
Molecular Weight291.28 g/mol
Exact Mass291.09
IUPAC Namesodium 4-[[(E)-4-cyclopenta-1,3-dien-1-yl-4-oxobut-2-en-2-yl]amino]benzoate
SMILESC/C(=C\C(=O)C1=CC=CC1)Nc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C16H15NO3.Na/c1-11(10-15(18)12-4-2-3-5-12)17-14-8-6-13(7-9-14)16(19)20;/h2-4,6-10,17H,5H2,1H3,(H,19,20);/q;+1/p-1/b11-10+;
InChIKeyWDNJBXKCHLARNQ-ASTDGNLGSA-M
XLogP-1.17
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 22955653
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CID 7707922
(Z)-3-(4-acetylanilino)but-2-enoic acid
CID 21432846
4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 1276376
trisodium;4-[[3,5-bis[(4-carboxylatophenyl)carbamoyl]benzoyl]amino]benzoate
CID 144812184
(E)-1-phenyl-3-(4-phenyldiazenylanilino)but-2-en-1-one
CID 39428563
1-(4-fluorophenyl)-3-(4-iodoanilino)but-2-en-1-one
CID 1100946
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006
3-(4-ethoxyanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 2917325
1-(4-chlorophenyl)-3-(4-ethoxyanilino)but-2-en-1-one
CID 799424
3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 799198
1-(4-chlorophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 799452

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[(E)-4-cyclopenta-1,3-dien-1-yl-4-oxobut-2-en-2-yl]amino]benzoate?
The IUPAC name of sodium 4-[[(E)-4-cyclopenta-1,3-dien-1-yl-4-oxobut-2-en-2-yl]amino]benzoate (CID 102165034) is sodium 4-[[(E)-4-cyclopenta-1,3-dien-1-yl-4-oxobut-2-en-2-yl]amino]benzoate.
What is the SMILES notation for sodium 4-[[(E)-4-cyclopenta-1,3-dien-1-yl-4-oxobut-2-en-2-yl]amino]benzoate?
The canonical SMILES for sodium 4-[[(E)-4-cyclopenta-1,3-dien-1-yl-4-oxobut-2-en-2-yl]amino]benzoate is C/C(=C\C(=O)C1=CC=CC1)Nc1ccc(C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-[[(E)-4-cyclopenta-1,3-dien-1-yl-4-oxobut-2-en-2-yl]amino]benzoate?
The InChIKey is WDNJBXKCHLARNQ-ASTDGNLGSA-M. The full InChI is InChI=1S/C16H15NO3.Na/c1-11(10-15(18)12-4-2-3-5-12)17-14-8-6-13(7-9-14)16(19)20;/h2-4,6-10,17H,5H2,1H3,(H,19,20);/q;+1/p-1/b11-10+;.
What are the key properties of sodium 4-[[(E)-4-cyclopenta-1,3-dien-1-yl-4-oxobut-2-en-2-yl]amino]benzoate?
sodium 4-[[(E)-4-cyclopenta-1,3-dien-1-yl-4-oxobut-2-en-2-yl]amino]benzoate has a molecular weight of 291.28 g/mol, XLogP of -1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[(E)-4-cyclopenta-1,3-dien-1-yl-4-oxobut-2-en-2-yl]amino]benzoate is sourced from PubChem (CID 102165034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).