sodium (4Z)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylate

C20H16ClN2NaO3 — CID 23676243

IUPACsodium (4Z)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylate
SMILESO=C([O-])C1C/C(=C2\CCN(c3ccccc3)C2=O)c2ccc(Cl)cc2N1.[Na+]
InChIInChI=1S/C20H17ClN2O3.Na/c21-12-6-7-14-16(11-18(20(25)26)22-17(14)10-12)15-8-9-23(19(15)24)13-4-2-1-3-5-13;/h1-7,10,18,22H,8-9,11H2,(H,25,26);/q;+1/p-1/b16-15-;
InChIKeyOKKPHPZRLYFXCK-YFKNTREVSA-M
MW390.80 g/mol
LogP-0.53
Rot. Bonds2

About sodium (4Z)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylate

sodium (4Z)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylate (PubChem CID 23676243) has the molecular formula C20H16ClN2NaO3 and a molecular weight of 390.80 g/mol. Its IUPAC name is sodium (4Z)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Namesodium (4Z)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylate
PubChem CID23676243
Molecular FormulaC20H16ClN2NaO3
Molecular Weight390.80 g/mol
Exact Mass390.07
IUPAC Namesodium (4Z)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylate
SMILESO=C([O-])C1C/C(=C2\CCN(c3ccccc3)C2=O)c2ccc(Cl)cc2N1.[Na+]
InChIInChI=1S/C20H17ClN2O3.Na/c21-12-6-7-14-16(11-18(20(25)26)22-17(14)10-12)15-8-9-23(19(15)24)13-4-2-1-3-5-13;/h1-7,10,18,22H,8-9,11H2,(H,25,26);/q;+1/p-1/b16-15-;
InChIKeyOKKPHPZRLYFXCK-YFKNTREVSA-M
XLogP-0.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.80
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (4Z)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylate?
The IUPAC name of sodium (4Z)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylate (CID 23676243) is sodium (4Z)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylate.
What is the SMILES notation for sodium (4Z)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylate?
The canonical SMILES for sodium (4Z)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylate is O=C([O-])C1C/C(=C2\CCN(c3ccccc3)C2=O)c2ccc(Cl)cc2N1.[Na+].
What is the InChIKey of sodium (4Z)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylate?
The InChIKey is OKKPHPZRLYFXCK-YFKNTREVSA-M. The full InChI is InChI=1S/C20H17ClN2O3.Na/c21-12-6-7-14-16(11-18(20(25)26)22-17(14)10-12)15-8-9-23(19(15)24)13-4-2-1-3-5-13;/h1-7,10,18,22H,8-9,11H2,(H,25,26);/q;+1/p-1/b16-15-;.
What are the key properties of sodium (4Z)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylate?
sodium (4Z)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylate has a molecular weight of 390.80 g/mol, XLogP of -0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4Z)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylate is sourced from PubChem (CID 23676243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).