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

C27H35NO4 — CID 2847642

IUPACcyclohexyl 4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCCOc1ccccc1C1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CCC2
InChIInChI=1S/C27H35NO4/c1-3-4-17-31-23-16-9-8-13-20(23)25-24(27(30)32-19-11-6-5-7-12-19)18(2)28-21-14-10-15-22(29)26(21)25/h8-9,13,16,19,25,28H,3-7,10-12,14-15,17H2,1-2H3
InChIKeyINFUVSOZCYBBND-UHFFFAOYSA-N
MW437.58 g/mol
LogP5.71
Rot. Bonds7

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

cyclohexyl 4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2847642) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is cyclohexyl 4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclohexyl 4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2847642
Molecular FormulaC27H35NO4
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC Namecyclohexyl 4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCCCOc1ccccc1C1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CCC2
InChIInChI=1S/C27H35NO4/c1-3-4-17-31-23-16-9-8-13-20(23)25-24(27(30)32-19-11-6-5-7-12-19)18(2)28-21-14-10-15-22(29)26(21)25/h8-9,13,16,19,25,28H,3-7,10-12,14-15,17H2,1-2H3
InChIKeyINFUVSOZCYBBND-UHFFFAOYSA-N
XLogP5.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

cyclohexyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399163
2-ethoxyethyl 4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847969
cyclohexyl (4R)-2-methyl-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1349725
cyclohexyl (4R)-4-(2-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1083442
cyclohexyl (4S)-4-(2-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1367719
9-(2-butoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 2990703
propan-2-yl 2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847643
cyclohexyl (4R)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399166
butyl 4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2848281
propyl 2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3128851
cyclopentyl (4R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1158373
9-(2-propoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 3149383

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of cyclohexyl 4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2847642) is cyclohexyl 4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for cyclohexyl 4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for cyclohexyl 4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCCOc1ccccc1C1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CCC2.
What is the InChIKey of cyclohexyl 4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is INFUVSOZCYBBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO4/c1-3-4-17-31-23-16-9-8-13-20(23)25-24(27(30)32-19-11-6-5-7-12-19)18(2)28-21-14-10-15-22(29)26(21)25/h8-9,13,16,19,25,28H,3-7,10-12,14-15,17H2,1-2H3.
What are the key properties of cyclohexyl 4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
cyclohexyl 4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 437.58 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2847642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).