cyclopentyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate

C26H33NO4 — CID 3592171

IUPACcyclopentyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC)cc2)C1C(=O)OC1CCCC1
InChIInChI=1S/C26H33NO4/c1-5-30-18-12-10-17(11-13-18)23-22(25(29)31-19-8-6-7-9-19)16(2)27-20-14-26(3,4)15-21(28)24(20)23/h10-13,19,22-23,27H,2,5-9,14-15H2,1,3-4H3
InChIKeyINEOZIIXCZKPLZ-UHFFFAOYSA-N
MW423.55 g/mol
LogP5.03
Rot. Bonds5

About cyclopentyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate

cyclopentyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3592171) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is cyclopentyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namecyclopentyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3592171
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Namecyclopentyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC)cc2)C1C(=O)OC1CCCC1
InChIInChI=1S/C26H33NO4/c1-5-30-18-12-10-17(11-13-18)23-22(25(29)31-19-8-6-7-9-19)16(2)27-20-14-26(3,4)15-21(28)24(20)23/h10-13,19,22-23,27H,2,5-9,14-15H2,1,3-4H3
InChIKeyINEOZIIXCZKPLZ-UHFFFAOYSA-N
XLogP5.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cyclopentyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

2-propan-2-yloxyethyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 5095547
cyclohexyl (4S)-4-(4-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1268621
cyclohexyl 4-(4-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5082562
cyclohexyl 4-(4-bromophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4118898
methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4747938
cyclopentyl (4R)-4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966933
(4S)-4-(4-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7248776
propan-2-yl 4-(3-methoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3670338
ethyl 4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4749106
cyclohexyl 7-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4749251
methyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4750952
cyclohexyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7073440

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of cyclopentyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3592171) is cyclopentyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for cyclopentyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for cyclopentyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate is C=C1NC2=C(C(=O)CC(C)(C)C2)C(c2ccc(OCC)cc2)C1C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is INEOZIIXCZKPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c1-5-30-18-12-10-17(11-13-18)23-22(25(29)31-19-8-6-7-9-19)16(2)27-20-14-26(3,4)15-21(28)24(20)23/h10-13,19,22-23,27H,2,5-9,14-15H2,1,3-4H3.
What are the key properties of cyclopentyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?
cyclopentyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 423.55 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-(4-ethoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3592171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).