ethyl (4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C25H33NO5 — CID 1086699

IUPACethyl (4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C25H33NO5/c1-8-30-24(28)21-15(4)26-17-12-25(5,6)13-18(27)23(17)22(21)16-9-10-19(31-14(2)3)20(11-16)29-7/h9-11,14,22,26H,8,12-13H2,1-7H3/t22-/m0/s1
InChIKeyYFDJEOQVBAKBFE-QFIPXVFZSA-N
MW427.54 g/mol
LogP4.65
Rot. Bonds6

About ethyl (4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl (4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 1086699) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is ethyl (4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID1086699
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Nameethyl (4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C25H33NO5/c1-8-30-24(28)21-15(4)26-17-12-25(5,6)13-18(27)23(17)22(21)16-9-10-19(31-14(2)3)20(11-16)29-7/h9-11,14,22,26H,8,12-13H2,1-7H3/t22-/m0/s1
InChIKeyYFDJEOQVBAKBFE-QFIPXVFZSA-N
XLogP4.65
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049317
ethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51399109
methyl (4R)-4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 982674
butyl 4-(4-ethoxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3105811
ethyl (4S)-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1012653
pentyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989925
ethyl 4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103346
ethyl (4S)-4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099653
ethyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1048729
ethyl (4R)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 981105
ethyl 4-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 4172481
ethyl 4-(4-methoxycarbonylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2846766

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl (4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 1086699) is ethyl (4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl (4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl (4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)C)c(OC)c1.
What is the InChIKey of ethyl (4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is YFDJEOQVBAKBFE-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H33NO5/c1-8-30-24(28)21-15(4)26-17-12-25(5,6)13-18(27)23(17)22(21)16-9-10-19(31-14(2)3)20(11-16)29-7/h9-11,14,22,26H,8,12-13H2,1-7H3/t22-/m0/s1.
What are the key properties of ethyl (4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl (4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 427.54 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 1086699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).