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

C26H25F2NO3 — CID 2872555

IUPACbenzyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(F)c(F)c2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C26H25F2NO3/c1-15-22(25(31)32-14-16-7-5-4-6-8-16)23(17-9-10-18(27)19(28)11-17)24-20(29-15)12-26(2,3)13-21(24)30/h4-11,23,29H,12-14H2,1-3H3
InChIKeyHVUWVUHNSBZCNF-UHFFFAOYSA-N
MW437.49 g/mol
LogP5.31
Rot. Bonds4

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

benzyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 2872555) has the molecular formula C26H25F2NO3 and a molecular weight of 437.49 g/mol. Its IUPAC name is benzyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID2872555
Molecular FormulaC26H25F2NO3
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Namebenzyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(F)c(F)c2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C26H25F2NO3/c1-15-22(25(31)32-14-16-7-5-4-6-8-16)23(17-9-10-18(27)19(28)11-17)24-20(29-15)12-26(2,3)13-21(24)30/h4-11,23,29H,12-14H2,1-3H3
InChIKeyHVUWVUHNSBZCNF-UHFFFAOYSA-N
XLogP5.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 4-(3,4-difluorophenyl)-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
2-Methoxyethyl 4-(4-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2863365
Propan-2-yl 7-(4-chlorophenyl)-4-(4-fluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3128858
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
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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of benzyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 2872555) is benzyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for benzyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for benzyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(F)c(F)c2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of benzyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is HVUWVUHNSBZCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO3/c1-15-22(25(31)32-14-16-7-5-4-6-8-16)23(17-9-10-18(27)19(28)11-17)24-20(29-15)12-26(2,3)13-21(24)30/h4-11,23,29H,12-14H2,1-3H3.
What are the key properties of benzyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
benzyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 437.49 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3,4-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 2872555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).