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

C22H26N2O4 — CID 5336437

IUPACethyl (5E)-5-hydroxyimino-4-(4-methoxyphenyl)-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c1-c1ccc(OC)cc1)/C(=N/O)CC(C)(C)C2
InChIInChI=1S/C22H26N2O4/c1-6-28-21(25)18-13(2)23-16-11-22(3,4)12-17(24-26)20(16)19(18)14-7-9-15(27-5)10-8-14/h7-10,26H,6,11-12H2,1-5H3/b24-17+
InChIKeyNPZDIUOZGOJUKD-JJIBRWJFSA-N
MW382.46 g/mol
LogP4.39
Rot. Bonds4

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

ethyl (5E)-5-hydroxyimino-4-(4-methoxyphenyl)-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate (PubChem CID 5336437) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is ethyl (5E)-5-hydroxyimino-4-(4-methoxyphenyl)-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-5-hydroxyimino-4-(4-methoxyphenyl)-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate
PubChem CID5336437
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nameethyl (5E)-5-hydroxyimino-4-(4-methoxyphenyl)-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c1-c1ccc(OC)cc1)/C(=N/O)CC(C)(C)C2
InChIInChI=1S/C22H26N2O4/c1-6-28-21(25)18-13(2)23-16-11-22(3,4)12-17(24-26)20(16)19(18)14-7-9-15(27-5)10-8-14/h7-10,26H,6,11-12H2,1-5H3/b24-17+
InChIKeyNPZDIUOZGOJUKD-JJIBRWJFSA-N
XLogP4.39
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-5-hydroxyimino-4-(4-methoxyphenyl)-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate?
The IUPAC name of ethyl (5E)-5-hydroxyimino-4-(4-methoxyphenyl)-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate (CID 5336437) is ethyl (5E)-5-hydroxyimino-4-(4-methoxyphenyl)-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl (5E)-5-hydroxyimino-4-(4-methoxyphenyl)-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate?
The canonical SMILES for ethyl (5E)-5-hydroxyimino-4-(4-methoxyphenyl)-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate is CCOC(=O)c1c(C)nc2c(c1-c1ccc(OC)cc1)/C(=N/O)CC(C)(C)C2.
What is the InChIKey of ethyl (5E)-5-hydroxyimino-4-(4-methoxyphenyl)-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate?
The InChIKey is NPZDIUOZGOJUKD-JJIBRWJFSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-6-28-21(25)18-13(2)23-16-11-22(3,4)12-17(24-26)20(16)19(18)14-7-9-15(27-5)10-8-14/h7-10,26H,6,11-12H2,1-5H3/b24-17+.
What are the key properties of ethyl (5E)-5-hydroxyimino-4-(4-methoxyphenyl)-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate?
ethyl (5E)-5-hydroxyimino-4-(4-methoxyphenyl)-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-5-hydroxyimino-4-(4-methoxyphenyl)-2,7,7-trimethyl-6,8-dihydroquinoline-3-carboxylate is sourced from PubChem (CID 5336437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).