(4E)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylic acid

C20H17ClN2O3 — CID 10303232

IUPAC(4E)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylic acid
SMILESO=C(O)C1C/C(=C2/CCN(c3ccccc3)C2=O)c2ccc(Cl)cc2N1
InChIInChI=1S/C20H17ClN2O3/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)/b16-15+
InChIKeyXDKRVNKVAKCFGW-FOCLMDBBSA-N
MW368.82 g/mol
LogP3.80
Rot. Bonds2

About (4E)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylic acid

(4E)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylic acid (PubChem CID 10303232) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is (4E)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name(4E)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylic acid
PubChem CID10303232
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name(4E)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylic acid
SMILESO=C(O)C1C/C(=C2/CCN(c3ccccc3)C2=O)c2ccc(Cl)cc2N1
InChIInChI=1S/C20H17ClN2O3/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)/b16-15+
InChIKeyXDKRVNKVAKCFGW-FOCLMDBBSA-N
XLogP3.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4E)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylic acid with MolForge

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Related Compounds

Rebamipide
CID 5042
L-689,560
CID 121918
(2R,4S)-4-[[anilino(oxo)methyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 6604749
(2R,4S)-4-[[2-[4-(2-amino-2-carboxyethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 44353287
Rebamipide, (R)-
CID 969464
Cgp 61594
CID 10025114
4-[[Anilino(oxo)methyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 4267713
(4E)-4-[2-(4-acetamidoanilino)-2-oxoethylidene]-5,7-dichloro-2,3-dihydro-1H-quinoline-2-carboxylic acid
CID 9845769
(4E)-5,7-dichloro-4-[2-[4-[(2-methoxyacetyl)amino]anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid
CID 9912264
(S)-1-{2-[4-(4-Chloro-benzyl)-piperazin-1-yl]-acetyl}-2,3-dihydro-1H-indole-2-carboxylic acid
CID 9931571
5,7-Dichloro-4-(3-p-tolyl-ureido)-1,2,3,4-tetrahydro-quinoline-2-carboxylic acid
CID 10000692
3-(7-Chloro-2-oxo-3-phenyl-1,2-dihydro-quinolin-4-yl)-propionic acid
CID 10711325

Frequently Asked Questions

What is the IUPAC name of (4E)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylic acid?
The IUPAC name of (4E)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylic acid (CID 10303232) is (4E)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylic acid.
What is the SMILES notation for (4E)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylic acid?
The canonical SMILES for (4E)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylic acid is O=C(O)C1C/C(=C2/CCN(c3ccccc3)C2=O)c2ccc(Cl)cc2N1.
What is the InChIKey of (4E)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylic acid?
The InChIKey is XDKRVNKVAKCFGW-FOCLMDBBSA-N. The full InChI is InChI=1S/C20H17ClN2O3/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)/b16-15+.
What are the key properties of (4E)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylic acid?
(4E)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylic acid has a molecular weight of 368.82 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-7-chloro-4-(2-oxo-1-phenylpyrrolidin-3-ylidene)-2,3-dihydro-1H-quinoline-2-carboxylic acid is sourced from PubChem (CID 10303232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).