butyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C23H29NO5 — CID 3237201

IUPACbutyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(OC)ccc1OC
InChIInChI=1S/C23H29NO5/c1-5-6-12-29-23(26)20-14(2)24-17-8-7-9-18(25)22(17)21(20)16-13-15(27-3)10-11-19(16)28-4/h10-11,13,21,24H,5-9,12H2,1-4H3
InChIKeyLHXAPGGOOJIAOY-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.01
Rot. Bonds7

About butyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

butyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3237201) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is butyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3237201
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Namebutyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(OC)ccc1OC
InChIInChI=1S/C23H29NO5/c1-5-6-12-29-23(26)20-14(2)24-17-8-7-9-18(25)22(17)21(20)16-13-15(27-3)10-11-19(16)28-4/h10-11,13,21,24H,5-9,12H2,1-4H3
InChIKeyLHXAPGGOOJIAOY-UHFFFAOYSA-N
XLogP4.01
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of butyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3237201) is butyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for butyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for butyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(OC)ccc1OC.
What is the InChIKey of butyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is LHXAPGGOOJIAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-5-6-12-29-23(26)20-14(2)24-17-8-7-9-18(25)22(17)21(20)16-13-15(27-3)10-11-19(16)28-4/h10-11,13,21,24H,5-9,12H2,1-4H3.
What are the key properties of butyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
butyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3237201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).