2-methylpropyl 4-(3,4-difluorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

C21H23F2NO3 — CID 3453679

IUPAC2-methylpropyl 4-(3,4-difluorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CCC2)C(c2ccc(F)c(F)c2)C1C(=O)OCC(C)C
InChIInChI=1S/C21H23F2NO3/c1-11(2)10-27-21(26)18-12(3)24-16-5-4-6-17(25)20(16)19(18)13-7-8-14(22)15(23)9-13/h7-9,11,18-19,24H,3-6,10H2,1-2H3
InChIKeyHOCAGNLOLPCYMG-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.99
Rot. Bonds4

About 2-methylpropyl 4-(3,4-difluorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

2-methylpropyl 4-(3,4-difluorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (PubChem CID 3453679) has the molecular formula C21H23F2NO3 and a molecular weight of 375.42 g/mol. Its IUPAC name is 2-methylpropyl 4-(3,4-difluorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(3,4-difluorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
PubChem CID3453679
Molecular FormulaC21H23F2NO3
Molecular Weight375.42 g/mol
Exact Mass375.16
IUPAC Name2-methylpropyl 4-(3,4-difluorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CCC2)C(c2ccc(F)c(F)c2)C1C(=O)OCC(C)C
InChIInChI=1S/C21H23F2NO3/c1-11(2)10-27-21(26)18-12(3)24-16-5-4-6-17(25)20(16)19(18)13-7-8-14(22)15(23)9-13/h7-9,11,18-19,24H,3-6,10H2,1-2H3
InChIKeyHOCAGNLOLPCYMG-UHFFFAOYSA-N
XLogP3.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methylpropyl 4-(3,4-difluorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(3-iodophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3627478
propan-2-yl 4-(4-ethylphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3503723
methyl 4-(3-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4073933
benzyl 2-methylidene-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5222719
benzyl 4-[4-(dimethylamino)phenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4657266
cyclohexyl 4-(4-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5082562
ethyl 4-(2-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4058936
methyl 4-[4-[(3-fluorophenyl)methoxy]-3-nitrophenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4748522
2-propoxyethyl (4S)-4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7272481
cyclohexyl 4-(4-bromophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4118898
ethyl 4-(2-bromo-4,5-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5170817
benzyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2872759

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(3,4-difluorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The IUPAC name of 2-methylpropyl 4-(3,4-difluorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (CID 3453679) is 2-methylpropyl 4-(3,4-difluorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(3,4-difluorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(3,4-difluorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is C=C1NC2=C(C(=O)CCC2)C(c2ccc(F)c(F)c2)C1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 4-(3,4-difluorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The InChIKey is HOCAGNLOLPCYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO3/c1-11(2)10-27-21(26)18-12(3)24-16-5-4-6-17(25)20(16)19(18)13-7-8-14(22)15(23)9-13/h7-9,11,18-19,24H,3-6,10H2,1-2H3.
What are the key properties of 2-methylpropyl 4-(3,4-difluorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
2-methylpropyl 4-(3,4-difluorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(3,4-difluorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is sourced from PubChem (CID 3453679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).