6-decoxy-7-ethoxy-2-ethyl-4-oxo-1H-quinoline-3-carboxylic acid;1H-quinolin-4-one

C33H42N2O6 — CID 160926484

IUPAC6-decoxy-7-ethoxy-2-ethyl-4-oxo-1H-quinoline-3-carboxylic acid;1H-quinolin-4-one
SMILESCCCCCCCCCCOc1cc2c(=O)c(C(=O)O)c(CC)[nH]c2cc1OCC.O=c1cc[nH]c2ccccc12
InChIInChI=1S/C24H35NO5.C9H7NO/c1-4-7-8-9-10-11-12-13-14-30-20-15-17-19(16-21(20)29-6-3)25-18(5-2)22(23(17)26)24(27)28;11-9-5-6-10-8-4-2-1-3-7(8)9/h15-16H,4-14H2,1-3H3,(H,25,26)(H,27,28);1-6H,(H,10,11)
InChIKeySSSBJGBNXZVWMB-UHFFFAOYSA-N
MW562.71 g/mol
LogP7.24
Rot. Bonds14

About 6-decoxy-7-ethoxy-2-ethyl-4-oxo-1H-quinoline-3-carboxylic acid;1H-quinolin-4-one

6-decoxy-7-ethoxy-2-ethyl-4-oxo-1H-quinoline-3-carboxylic acid;1H-quinolin-4-one (PubChem CID 160926484) has the molecular formula C33H42N2O6 and a molecular weight of 562.71 g/mol. Its IUPAC name is 6-decoxy-7-ethoxy-2-ethyl-4-oxo-1H-quinoline-3-carboxylic acid;1H-quinolin-4-one.

Molecular Properties

Compound Name6-decoxy-7-ethoxy-2-ethyl-4-oxo-1H-quinoline-3-carboxylic acid;1H-quinolin-4-one
PubChem CID160926484
Molecular FormulaC33H42N2O6
Molecular Weight562.71 g/mol
Exact Mass562.30
IUPAC Name6-decoxy-7-ethoxy-2-ethyl-4-oxo-1H-quinoline-3-carboxylic acid;1H-quinolin-4-one
SMILESCCCCCCCCCCOc1cc2c(=O)c(C(=O)O)c(CC)[nH]c2cc1OCC.O=c1cc[nH]c2ccccc12
InChIInChI=1S/C24H35NO5.C9H7NO/c1-4-7-8-9-10-11-12-13-14-30-20-15-17-19(16-21(20)29-6-3)25-18(5-2)22(23(17)26)24(27)28;11-9-5-6-10-8-4-2-1-3-7(8)9/h15-16H,4-14H2,1-3H3,(H,25,26)(H,27,28);1-6H,(H,10,11)
InChIKeySSSBJGBNXZVWMB-UHFFFAOYSA-N
XLogP7.24
TPSA121.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-decoxy-7-ethoxy-2-ethyl-4-oxo-1H-quinoline-3-carboxylic acid;1H-quinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-decoxy-7-ethoxy-4-hydroxy-2-oxo-1H-quinoline-3-carboxylate
CID 123144024
ethyl 6-dodecoxy-4-oxo-7-phenyl-1H-quinoline-3-carboxylate
CID 141212218
3-pentoxy-1H-indole-2-carboxylic acid
CID 174363847
benzene;1H-quinolin-4-one
CID 175272043
2-octadecoxycyclohepta-2,4,6-trien-1-one
CID 102106864
ethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 141170084
1-iodyl-3-octadecoxynaphthalene-2-carboxylic acid
CID 23357103
6,7,15,16,24,25,33,34-octaoctoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5-carboxylic acid
CID 136657942
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
3,4-di(tridecoxy)benzoic acid
CID 66940296
2-octoxy-10H-acridin-9-one
CID 611041
3-pentoxyquinoline-4-carboxylic acid
CID 79593988

Frequently Asked Questions

What is the IUPAC name of 6-decoxy-7-ethoxy-2-ethyl-4-oxo-1H-quinoline-3-carboxylic acid;1H-quinolin-4-one?
The IUPAC name of 6-decoxy-7-ethoxy-2-ethyl-4-oxo-1H-quinoline-3-carboxylic acid;1H-quinolin-4-one (CID 160926484) is 6-decoxy-7-ethoxy-2-ethyl-4-oxo-1H-quinoline-3-carboxylic acid;1H-quinolin-4-one.
What is the SMILES notation for 6-decoxy-7-ethoxy-2-ethyl-4-oxo-1H-quinoline-3-carboxylic acid;1H-quinolin-4-one?
The canonical SMILES for 6-decoxy-7-ethoxy-2-ethyl-4-oxo-1H-quinoline-3-carboxylic acid;1H-quinolin-4-one is CCCCCCCCCCOc1cc2c(=O)c(C(=O)O)c(CC)[nH]c2cc1OCC.O=c1cc[nH]c2ccccc12.
What is the InChIKey of 6-decoxy-7-ethoxy-2-ethyl-4-oxo-1H-quinoline-3-carboxylic acid;1H-quinolin-4-one?
The InChIKey is SSSBJGBNXZVWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO5.C9H7NO/c1-4-7-8-9-10-11-12-13-14-30-20-15-17-19(16-21(20)29-6-3)25-18(5-2)22(23(17)26)24(27)28;11-9-5-6-10-8-4-2-1-3-7(8)9/h15-16H,4-14H2,1-3H3,(H,25,26)(H,27,28);1-6H,(H,10,11).
What are the key properties of 6-decoxy-7-ethoxy-2-ethyl-4-oxo-1H-quinoline-3-carboxylic acid;1H-quinolin-4-one?
6-decoxy-7-ethoxy-2-ethyl-4-oxo-1H-quinoline-3-carboxylic acid;1H-quinolin-4-one has a molecular weight of 562.71 g/mol, XLogP of 7.24, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-decoxy-7-ethoxy-2-ethyl-4-oxo-1H-quinoline-3-carboxylic acid;1H-quinolin-4-one is sourced from PubChem (CID 160926484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).