(6E)-9-ethyl-6-methoxyimino-4-oxo-10-propyl-7,8-dihydropyrano[3,2-g]quinoline-2,8-dicarboxylic acid

C20H22N2O7 — CID 88621702

IUPAC(6E)-9-ethyl-6-methoxyimino-4-oxo-10-propyl-7,8-dihydropyrano[3,2-g]quinoline-2,8-dicarboxylic acid
SMILESCCCc1c2c(cc3c(=O)cc(C(=O)O)oc13)/C(=N/OC)CC(C(=O)O)N2CC
InChIInChI=1S/C20H22N2O7/c1-4-6-10-17-11(7-12-15(23)9-16(20(26)27)29-18(10)12)13(21-28-3)8-14(19(24)25)22(17)5-2/h7,9,14H,4-6,8H2,1-3H3,(H,24,25)(H,26,27)/b21-13+
InChIKeyVOTOOLXNRSENFX-FYJGNVAPSA-N
MW402.40 g/mol
LogP2.48
Rot. Bonds6

About (6E)-9-ethyl-6-methoxyimino-4-oxo-10-propyl-7,8-dihydropyrano[3,2-g]quinoline-2,8-dicarboxylic acid

(6E)-9-ethyl-6-methoxyimino-4-oxo-10-propyl-7,8-dihydropyrano[3,2-g]quinoline-2,8-dicarboxylic acid (PubChem CID 88621702) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is (6E)-9-ethyl-6-methoxyimino-4-oxo-10-propyl-7,8-dihydropyrano[3,2-g]quinoline-2,8-dicarboxylic acid.

Molecular Properties

Compound Name(6E)-9-ethyl-6-methoxyimino-4-oxo-10-propyl-7,8-dihydropyrano[3,2-g]quinoline-2,8-dicarboxylic acid
PubChem CID88621702
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name(6E)-9-ethyl-6-methoxyimino-4-oxo-10-propyl-7,8-dihydropyrano[3,2-g]quinoline-2,8-dicarboxylic acid
SMILESCCCc1c2c(cc3c(=O)cc(C(=O)O)oc13)/C(=N/OC)CC(C(=O)O)N2CC
InChIInChI=1S/C20H22N2O7/c1-4-6-10-17-11(7-12-15(23)9-16(20(26)27)29-18(10)12)13(21-28-3)8-14(19(24)25)22(17)5-2/h7,9,14H,4-6,8H2,1-3H3,(H,24,25)(H,26,27)/b21-13+
InChIKeyVOTOOLXNRSENFX-FYJGNVAPSA-N
XLogP2.48
TPSA129.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 (6E)-9-ethyl-6-methoxyimino-4-oxo-10-propyl-7,8-dihydropyrano[3,2-g]quinoline-2,8-dicarboxylic acid?
The IUPAC name of (6E)-9-ethyl-6-methoxyimino-4-oxo-10-propyl-7,8-dihydropyrano[3,2-g]quinoline-2,8-dicarboxylic acid (CID 88621702) is (6E)-9-ethyl-6-methoxyimino-4-oxo-10-propyl-7,8-dihydropyrano[3,2-g]quinoline-2,8-dicarboxylic acid.
What is the SMILES notation for (6E)-9-ethyl-6-methoxyimino-4-oxo-10-propyl-7,8-dihydropyrano[3,2-g]quinoline-2,8-dicarboxylic acid?
The canonical SMILES for (6E)-9-ethyl-6-methoxyimino-4-oxo-10-propyl-7,8-dihydropyrano[3,2-g]quinoline-2,8-dicarboxylic acid is CCCc1c2c(cc3c(=O)cc(C(=O)O)oc13)/C(=N/OC)CC(C(=O)O)N2CC.
What is the InChIKey of (6E)-9-ethyl-6-methoxyimino-4-oxo-10-propyl-7,8-dihydropyrano[3,2-g]quinoline-2,8-dicarboxylic acid?
The InChIKey is VOTOOLXNRSENFX-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-4-6-10-17-11(7-12-15(23)9-16(20(26)27)29-18(10)12)13(21-28-3)8-14(19(24)25)22(17)5-2/h7,9,14H,4-6,8H2,1-3H3,(H,24,25)(H,26,27)/b21-13+.
What are the key properties of (6E)-9-ethyl-6-methoxyimino-4-oxo-10-propyl-7,8-dihydropyrano[3,2-g]quinoline-2,8-dicarboxylic acid?
(6E)-9-ethyl-6-methoxyimino-4-oxo-10-propyl-7,8-dihydropyrano[3,2-g]quinoline-2,8-dicarboxylic acid has a molecular weight of 402.40 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-9-ethyl-6-methoxyimino-4-oxo-10-propyl-7,8-dihydropyrano[3,2-g]quinoline-2,8-dicarboxylic acid is sourced from PubChem (CID 88621702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).