pentyl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C25H33NO4 — CID 3105965

IUPACpentyl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OC
InChIInChI=1S/C25H33NO4/c1-6-7-10-13-30-24(28)21-16(2)26-18-14-25(3,4)15-19(27)23(18)22(21)17-11-8-9-12-20(17)29-5/h8-9,11-12,22,26H,6-7,10,13-15H2,1-5H3
InChIKeyNSDMOOBYHONPLO-UHFFFAOYSA-N
MW411.54 g/mol
LogP5.03
Rot. Bonds7

About pentyl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

pentyl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 3105965) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is pentyl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namepentyl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID3105965
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Namepentyl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OC
InChIInChI=1S/C25H33NO4/c1-6-7-10-13-30-24(28)21-16(2)26-18-14-25(3,4)15-19(27)23(18)22(21)17-11-8-9-12-20(17)29-5/h8-9,11-12,22,26H,6-7,10,13-15H2,1-5H3
InChIKeyNSDMOOBYHONPLO-UHFFFAOYSA-N
XLogP5.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze pentyl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

pentyl (4S)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38988760
pentyl (4R)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989460
propyl (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989536
2-methoxyethyl (4R)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989629
ethyl (4R)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099400
pentyl 2,7,7-trimethyl-5-oxo-4-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3105817
ethyl (4S)-4-(2-hydroxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099379
pentyl (4S)-4-(3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989588
ethyl (4R)-2-ethyl-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099396
pentyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989925
cyclohexyl (4R)-4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049435
2-ethoxyethyl (4S)-4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989527

Frequently Asked Questions

What is the IUPAC name of pentyl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of pentyl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 3105965) is pentyl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for pentyl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for pentyl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OC.
What is the InChIKey of pentyl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is NSDMOOBYHONPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-6-7-10-13-30-24(28)21-16(2)26-18-14-25(3,4)15-19(27)23(18)22(21)17-11-8-9-12-20(17)29-5/h8-9,11-12,22,26H,6-7,10,13-15H2,1-5H3.
What are the key properties of pentyl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
pentyl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 411.54 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 3105965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).