(4E)-5,7-dichloro-4-[2-[4-[2-(2-methylpropanoylamino)ethoxy]anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid

C24H25Cl2N3O5 — CID 18403473

IUPAC(4E)-5,7-dichloro-4-[2-[4-[2-(2-methylpropanoylamino)ethoxy]anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid
SMILESCC(C)C(=O)NCCOc1ccc(NC(=O)/C=C2\CC(C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1
InChIInChI=1S/C24H25Cl2N3O5/c1-13(2)23(31)27-7-8-34-17-5-3-16(4-6-17)28-21(30)10-14-9-20(24(32)33)29-19-12-15(25)11-18(26)22(14)19/h3-6,10-13,20,29H,7-9H2,1-2H3,(H,27,31)(H,28,30)(H,32,33)/b14-10+
InChIKeyNDCNGBDIESACLR-GXDHUFHOSA-N
MW506.39 g/mol
LogP4.44
Rot. Bonds8

About (4E)-5,7-dichloro-4-[2-[4-[2-(2-methylpropanoylamino)ethoxy]anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid

(4E)-5,7-dichloro-4-[2-[4-[2-(2-methylpropanoylamino)ethoxy]anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid (PubChem CID 18403473) has the molecular formula C24H25Cl2N3O5 and a molecular weight of 506.39 g/mol. Its IUPAC name is (4E)-5,7-dichloro-4-[2-[4-[2-(2-methylpropanoylamino)ethoxy]anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name(4E)-5,7-dichloro-4-[2-[4-[2-(2-methylpropanoylamino)ethoxy]anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid
PubChem CID18403473
Molecular FormulaC24H25Cl2N3O5
Molecular Weight506.39 g/mol
Exact Mass505.12
IUPAC Name(4E)-5,7-dichloro-4-[2-[4-[2-(2-methylpropanoylamino)ethoxy]anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid
SMILESCC(C)C(=O)NCCOc1ccc(NC(=O)/C=C2\CC(C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1
InChIInChI=1S/C24H25Cl2N3O5/c1-13(2)23(31)27-7-8-34-17-5-3-16(4-6-17)28-21(30)10-14-9-20(24(32)33)29-19-12-15(25)11-18(26)22(14)19/h3-6,10-13,20,29H,7-9H2,1-2H3,(H,27,31)(H,28,30)(H,32,33)/b14-10+
InChIKeyNDCNGBDIESACLR-GXDHUFHOSA-N
XLogP4.44
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidophenyl)-2-(5,7-dichloro-2,3-dihydro-1H-quinolin-4-ylidene)acetamide
CID 57108059
5,7-dichloro-4-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747420
N-[2-(3-chlorophenoxy)ethyl]-4-(cyclopropanecarbonylamino)benzamide
CID 55724790
N-[2-(2,4-dichlorophenoxy)ethyl]-3-hydroxy-4-methylpent-2-enamide
CID 71423229
2-(2,4-dichlorophenoxy)-N-(4-heptoxyphenyl)propanamide
CID 4951504
1-[2-(4-chlorophenoxy)ethyl]-3-(4-ethoxyphenyl)urea
CID 112970962
N-[[4-chloro-3-[4-[4-(2-methoxyethoxy)phenyl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
CID 155883262
N-[1-[2-(4-chlorophenoxy)ethylamino]-1-oxopropan-2-yl]benzamide
CID 78801175
3,5-dichloro-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 17133532
1-(4-methoxyphenyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
CID 112972614
2,4-dichloro-N-(4-propoxyphenyl)benzamide
CID 4942968
1-[2-(4-methoxyphenoxy)ethyl]-3-(4-propan-2-ylphenyl)urea
CID 108990560

Frequently Asked Questions

What is the IUPAC name of (4E)-5,7-dichloro-4-[2-[4-[2-(2-methylpropanoylamino)ethoxy]anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid?
The IUPAC name of (4E)-5,7-dichloro-4-[2-[4-[2-(2-methylpropanoylamino)ethoxy]anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid (CID 18403473) is (4E)-5,7-dichloro-4-[2-[4-[2-(2-methylpropanoylamino)ethoxy]anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid.
What is the SMILES notation for (4E)-5,7-dichloro-4-[2-[4-[2-(2-methylpropanoylamino)ethoxy]anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid?
The canonical SMILES for (4E)-5,7-dichloro-4-[2-[4-[2-(2-methylpropanoylamino)ethoxy]anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid is CC(C)C(=O)NCCOc1ccc(NC(=O)/C=C2\CC(C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1.
What is the InChIKey of (4E)-5,7-dichloro-4-[2-[4-[2-(2-methylpropanoylamino)ethoxy]anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid?
The InChIKey is NDCNGBDIESACLR-GXDHUFHOSA-N. The full InChI is InChI=1S/C24H25Cl2N3O5/c1-13(2)23(31)27-7-8-34-17-5-3-16(4-6-17)28-21(30)10-14-9-20(24(32)33)29-19-12-15(25)11-18(26)22(14)19/h3-6,10-13,20,29H,7-9H2,1-2H3,(H,27,31)(H,28,30)(H,32,33)/b14-10+.
What are the key properties of (4E)-5,7-dichloro-4-[2-[4-[2-(2-methylpropanoylamino)ethoxy]anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid?
(4E)-5,7-dichloro-4-[2-[4-[2-(2-methylpropanoylamino)ethoxy]anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid has a molecular weight of 506.39 g/mol, XLogP of 4.44, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5,7-dichloro-4-[2-[4-[2-(2-methylpropanoylamino)ethoxy]anilino]-2-oxoethylidene]-2,3-dihydro-1H-quinoline-2-carboxylic acid is sourced from PubChem (CID 18403473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).