benzyl 2-methylidene-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

C25H22F3NO3 — CID 5222719

IUPACbenzyl 2-methylidene-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CCC2)C(c2ccc(C(F)(F)F)cc2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C25H22F3NO3/c1-15-21(24(31)32-14-16-6-3-2-4-7-16)22(23-19(29-15)8-5-9-20(23)30)17-10-12-18(13-11-17)25(26,27)28/h2-4,6-7,10-13,21-22,29H,1,5,8-9,14H2
InChIKeySVUFBCQTNSGZEO-UHFFFAOYSA-N
MW441.45 g/mol
LogP5.27
Rot. Bonds4

About benzyl 2-methylidene-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

benzyl 2-methylidene-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (PubChem CID 5222719) has the molecular formula C25H22F3NO3 and a molecular weight of 441.45 g/mol. Its IUPAC name is benzyl 2-methylidene-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2-methylidene-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
PubChem CID5222719
Molecular FormulaC25H22F3NO3
Molecular Weight441.45 g/mol
Exact Mass441.16
IUPAC Namebenzyl 2-methylidene-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CCC2)C(c2ccc(C(F)(F)F)cc2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C25H22F3NO3/c1-15-21(24(31)32-14-16-6-3-2-4-7-16)22(23-19(29-15)8-5-9-20(23)30)17-10-12-18(13-11-17)25(26,27)28/h2-4,6-7,10-13,21-22,29H,1,5,8-9,14H2
InChIKeySVUFBCQTNSGZEO-UHFFFAOYSA-N
XLogP5.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 2-methylidene-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 4-[4-(dimethylamino)phenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4657266
benzyl 2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 563878
benzyl 4-(2,3-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3314774
propan-2-yl 4-(4-ethylphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3503723
2-methylpropyl 4-(3,4-difluorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3453679
cyclohexyl 4-(4-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5082562
cyclohexyl 4-(4-bromophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4118898
ethyl 4-(3-iodophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3627478
benzyl (4S)-2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6981498
ethyl 4-(2-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4058936
benzyl (4R)-4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088047
methyl 4-(3-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4073933

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylidene-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The IUPAC name of benzyl 2-methylidene-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (CID 5222719) is benzyl 2-methylidene-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.
What is the SMILES notation for benzyl 2-methylidene-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The canonical SMILES for benzyl 2-methylidene-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is C=C1NC2=C(C(=O)CCC2)C(c2ccc(C(F)(F)F)cc2)C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methylidene-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The InChIKey is SVUFBCQTNSGZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO3/c1-15-21(24(31)32-14-16-6-3-2-4-7-16)22(23-19(29-15)8-5-9-20(23)30)17-10-12-18(13-11-17)25(26,27)28/h2-4,6-7,10-13,21-22,29H,1,5,8-9,14H2.
What are the key properties of benzyl 2-methylidene-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
benzyl 2-methylidene-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate has a molecular weight of 441.45 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylidene-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is sourced from PubChem (CID 5222719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).