sodium (4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylate

C18H14ClN2NaO3 — CID 23711451

IUPACsodium (4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylate
SMILESO=C(/C=C1\CC(C(=O)[O-])Nc2cc(Cl)ccc21)Nc1ccccc1.[Na+]
InChIInChI=1S/C18H15ClN2O3.Na/c19-12-6-7-14-11(8-16(18(23)24)21-15(14)10-12)9-17(22)20-13-4-2-1-3-5-13;/h1-7,9-10,16,21H,8H2,(H,20,22)(H,23,24);/q;+1/p-1/b11-9+;
InChIKeyAOVUWSUTDCBTMX-LBEJWNQZSA-M
MW364.76 g/mol
LogP-0.70
Rot. Bonds3

About sodium (4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylate

sodium (4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylate (PubChem CID 23711451) has the molecular formula C18H14ClN2NaO3 and a molecular weight of 364.76 g/mol. Its IUPAC name is sodium (4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Namesodium (4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylate
PubChem CID23711451
Molecular FormulaC18H14ClN2NaO3
Molecular Weight364.76 g/mol
Exact Mass364.06
IUPAC Namesodium (4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylate
SMILESO=C(/C=C1\CC(C(=O)[O-])Nc2cc(Cl)ccc21)Nc1ccccc1.[Na+]
InChIInChI=1S/C18H15ClN2O3.Na/c19-12-6-7-14-11(8-16(18(23)24)21-15(14)10-12)9-17(22)20-13-4-2-1-3-5-13;/h1-7,9-10,16,21H,8H2,(H,20,22)(H,23,24);/q;+1/p-1/b11-9+;
InChIKeyAOVUWSUTDCBTMX-LBEJWNQZSA-M
XLogP-0.70
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.76
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylate?
The IUPAC name of sodium (4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylate (CID 23711451) is sodium (4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylate.
What is the SMILES notation for sodium (4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylate?
The canonical SMILES for sodium (4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylate is O=C(/C=C1\CC(C(=O)[O-])Nc2cc(Cl)ccc21)Nc1ccccc1.[Na+].
What is the InChIKey of sodium (4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylate?
The InChIKey is AOVUWSUTDCBTMX-LBEJWNQZSA-M. The full InChI is InChI=1S/C18H15ClN2O3.Na/c19-12-6-7-14-11(8-16(18(23)24)21-15(14)10-12)9-17(22)20-13-4-2-1-3-5-13;/h1-7,9-10,16,21H,8H2,(H,20,22)(H,23,24);/q;+1/p-1/b11-9+;.
What are the key properties of sodium (4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylate?
sodium (4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylate has a molecular weight of 364.76 g/mol, XLogP of -0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4E)-4-(2-anilino-2-oxoethylidene)-7-chloro-2,3-dihydro-1H-quinoline-2-carboxylate is sourced from PubChem (CID 23711451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).