methyl 4-[4-(4-methoxycarbonylphenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C28H29NO5 — CID 71459224

IUPACmethyl 4-[4-(4-methoxycarbonylphenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C28H29NO5/c1-16-23(27(32)34-5)24(25-21(29-16)14-28(2,3)15-22(25)30)19-10-6-17(7-11-19)18-8-12-20(13-9-18)26(31)33-4/h6-13,24,29H,14-15H2,1-5H3
InChIKeyAUSVBYARVYTAQJ-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.92
Rot. Bonds4

About methyl 4-[4-(4-methoxycarbonylphenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

methyl 4-[4-(4-methoxycarbonylphenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 71459224) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is methyl 4-[4-(4-methoxycarbonylphenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(4-methoxycarbonylphenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID71459224
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Namemethyl 4-[4-(4-methoxycarbonylphenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C28H29NO5/c1-16-23(27(32)34-5)24(25-21(29-16)14-28(2,3)15-22(25)30)19-10-6-17(7-11-19)18-8-12-20(13-9-18)26(31)33-4/h6-13,24,29H,14-15H2,1-5H3
InChIKeyAUSVBYARVYTAQJ-UHFFFAOYSA-N
XLogP4.92
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-(4-methoxycarbonylphenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-4-phenyl-, ethyl ester
CID 202803
Methyl 4-(4-tert-butylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3645030
Ethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 44135961
methyl 7-ethyl-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 58512897
Ethyl 7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-2-propyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 58512904
methyl 2-methyl-5-oxo-4-(4-phenylphenyl)-7-propyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 71014144
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(4-(methoxycarbonyl)phenyl)-2,6-dimethyl-, dimethyl ester
CID 984677
Methyl 4-(2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolin-4-yl)benzoate
CID 3162382
methyl 2-methyl-7-(2-methylpropyl)-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 71450193
2-methylpropyl 4-(4-tert-butylphenyl)-2-methyl-5-oxo-7-propyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 71452019
2-Methylpropyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 71453824
Methyl 2,7,7-trimethyl-5-oxo-4-[4-[4-(trifluoromethyl)phenyl]phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 71453843

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-methoxycarbonylphenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 4-[4-(4-methoxycarbonylphenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 71459224) is methyl 4-[4-(4-methoxycarbonylphenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-[4-(4-methoxycarbonylphenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 4-[4-(4-methoxycarbonylphenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[4-(4-methoxycarbonylphenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is AUSVBYARVYTAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-16-23(27(32)34-5)24(25-21(29-16)14-28(2,3)15-22(25)30)19-10-6-17(7-11-19)18-8-12-20(13-9-18)26(31)33-4/h6-13,24,29H,14-15H2,1-5H3.
What are the key properties of methyl 4-[4-(4-methoxycarbonylphenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
methyl 4-[4-(4-methoxycarbonylphenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-methoxycarbonylphenyl)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 71459224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).