ethyl (5E)-4-(2,4-dichlorophenyl)-5-hydroxyimino-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate

C21H22Cl2N2O3 — CID 11223924

IUPACethyl (5E)-4-(2,4-dichlorophenyl)-5-hydroxyimino-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c1-c1ccc(Cl)cc1Cl)/C(=N/O)CC(C)(C)C2
InChIInChI=1S/C21H22Cl2N2O3/c1-5-28-20(26)17-11(2)24-15-9-21(3,4)10-16(25-27)19(15)18(17)13-7-6-12(22)8-14(13)23/h6-8,27H,5,9-10H2,1-4H3/b25-16+
InChIKeyBSOWMMNKFOCCKC-PCLIKHOPSA-N
MW421.32 g/mol
LogP5.69
Rot. Bonds3

About ethyl (5E)-4-(2,4-dichlorophenyl)-5-hydroxyimino-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate

ethyl (5E)-4-(2,4-dichlorophenyl)-5-hydroxyimino-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate (PubChem CID 11223924) has the molecular formula C21H22Cl2N2O3 and a molecular weight of 421.32 g/mol. Its IUPAC name is ethyl (5E)-4-(2,4-dichlorophenyl)-5-hydroxyimino-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-4-(2,4-dichlorophenyl)-5-hydroxyimino-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate
PubChem CID11223924
Molecular FormulaC21H22Cl2N2O3
Molecular Weight421.32 g/mol
Exact Mass420.10
IUPAC Nameethyl (5E)-4-(2,4-dichlorophenyl)-5-hydroxyimino-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c1-c1ccc(Cl)cc1Cl)/C(=N/O)CC(C)(C)C2
InChIInChI=1S/C21H22Cl2N2O3/c1-5-28-20(26)17-11(2)24-15-9-21(3,4)10-16(25-27)19(15)18(17)13-7-6-12(22)8-14(13)23/h6-8,27H,5,9-10H2,1-4H3/b25-16+
InChIKeyBSOWMMNKFOCCKC-PCLIKHOPSA-N
XLogP5.69
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.32
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (5E)-5-hydroxyimino-4-(4-methoxyphenyl)-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate
CID 5336437
N-[9-(4-chlorophenyl)-8-hydroxyimino-3,3,6,6-tetramethyl-2,4,5,7-tetrahydroacridin-1-ylidene]hydroxylamine
CID 78614567
5-O-benzyl 3-O-ethyl 2-(chloromethyl)-4-(2,4-dichlorophenyl)-6-methylpyridine-3,5-dicarboxylate
CID 15950893
methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate
CID 21255226
ethyl 2,4,6-trichlorobenzoate
CID 91733956
diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)pyridine-3,5-dicarboxylate
CID 176565653
ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 629761
ethyl 4-chloro-2-(2,4-dichlorophenyl)-6-methylquinoline-3-carboxylate
CID 141399841
ethyl 4-(2,5-dichlorophenyl)-2,3,5,6-tetrafluorobenzoate
CID 119005529
ethyl 4-amino-3-chloro-6-(2,4-dichlorophenyl)pyridine-2-carboxylate
CID 22677283
ethyl 2-(2,4-dichlorophenyl)-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 141399849
ethyl 4,7,7-trimethyl-5-oxo-2-propan-2-yl-6,8-dihydroquinoline-3-carboxylate
CID 71267931

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-4-(2,4-dichlorophenyl)-5-hydroxyimino-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate?
The IUPAC name of ethyl (5E)-4-(2,4-dichlorophenyl)-5-hydroxyimino-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate (CID 11223924) is ethyl (5E)-4-(2,4-dichlorophenyl)-5-hydroxyimino-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl (5E)-4-(2,4-dichlorophenyl)-5-hydroxyimino-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate?
The canonical SMILES for ethyl (5E)-4-(2,4-dichlorophenyl)-5-hydroxyimino-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate is CCOC(=O)c1c(C)nc2c(c1-c1ccc(Cl)cc1Cl)/C(=N/O)CC(C)(C)C2.
What is the InChIKey of ethyl (5E)-4-(2,4-dichlorophenyl)-5-hydroxyimino-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate?
The InChIKey is BSOWMMNKFOCCKC-PCLIKHOPSA-N. The full InChI is InChI=1S/C21H22Cl2N2O3/c1-5-28-20(26)17-11(2)24-15-9-21(3,4)10-16(25-27)19(15)18(17)13-7-6-12(22)8-14(13)23/h6-8,27H,5,9-10H2,1-4H3/b25-16+.
What are the key properties of ethyl (5E)-4-(2,4-dichlorophenyl)-5-hydroxyimino-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate?
ethyl (5E)-4-(2,4-dichlorophenyl)-5-hydroxyimino-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate has a molecular weight of 421.32 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-4-(2,4-dichlorophenyl)-5-hydroxyimino-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate is sourced from PubChem (CID 11223924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).