benzyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate

C26H27NO3 — CID 2855372

IUPACbenzyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C26H27NO3/c1-17-22(25(29)30-16-18-10-6-4-7-11-18)23(19-12-8-5-9-13-19)24-20(27-17)14-26(2,3)15-21(24)28/h4-13,23,27H,14-16H2,1-3H3
InChIKeySAEQESXVHYPGSL-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.03
Rot. Bonds4

About benzyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate

benzyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 2855372) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is benzyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID2855372
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Namebenzyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C26H27NO3/c1-17-22(25(29)30-16-18-10-6-4-7-11-18)23(19-12-8-5-9-13-19)24-20(27-17)14-26(2,3)15-21(24)28/h4-13,23,27H,14-16H2,1-3H3
InChIKeySAEQESXVHYPGSL-UHFFFAOYSA-N
XLogP5.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 2,7,7-trimethyl-5-oxo-4-phenyl-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
Ethyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 2828582
Ethyl 4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2848123
Ethyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3102205
Butan-2-yl 4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2863507
Ethyl 4-(2-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2864014
Propan-2-yl 4-(4-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2864128
Cyclohexyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2864181
Methyl 4-(4-tert-butylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3645030
ethyl 5-oxo-2-phenyl-4-(2-phenylethynyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 10668505
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

Frequently Asked Questions

What is the IUPAC name of benzyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of benzyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 2855372) is benzyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for benzyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for benzyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of benzyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is SAEQESXVHYPGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-17-22(25(29)30-16-18-10-6-4-7-11-18)23(19-12-8-5-9-13-19)24-20(27-17)14-26(2,3)15-21(24)28/h4-13,23,27H,14-16H2,1-3H3.
What are the key properties of benzyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate?
benzyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 2855372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).