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

C21H23F2NO3 — CID 11846448

IUPACethyl 4-(2,5-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(F)ccc1F
InChIInChI=1S/C21H23F2NO3/c1-5-27-20(26)17-11(2)24-15-9-21(3,4)10-16(25)19(15)18(17)13-8-12(22)6-7-14(13)23/h6-8,18,24H,5,9-10H2,1-4H3
InChIKeyMFVYGQHIDCQSEA-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.13
Rot. Bonds3

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

ethyl 4-(2,5-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 11846448) has the molecular formula C21H23F2NO3 and a molecular weight of 375.42 g/mol. Its IUPAC name is ethyl 4-(2,5-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,5-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID11846448
Molecular FormulaC21H23F2NO3
Molecular Weight375.42 g/mol
Exact Mass375.16
IUPAC Nameethyl 4-(2,5-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(F)ccc1F
InChIInChI=1S/C21H23F2NO3/c1-5-27-20(26)17-11(2)24-15-9-21(3,4)10-16(25)19(15)18(17)13-8-12(22)6-7-14(13)23/h6-8,18,24H,5,9-10H2,1-4H3
InChIKeyMFVYGQHIDCQSEA-UHFFFAOYSA-N
XLogP4.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(2,5-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

Diethyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14420
Ethyl 4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3103193
3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-4-phenyl-, ethyl ester
CID 202803
Dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 726136
Diallyl 4-(4-tert-butylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4186881
Dimethyl 4-(3-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 702088
ST061321
CID 2864982
Ethyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 2828582
Diethyl 1,4-dihydro-2,6-dimethyl-4-(4-fluorophenyl)-3,5-pyridinedicarboxylate
CID 680274
Diethyl 4-(4-tert-butylphenyl)-2,6-DI-ME-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1351323
Ethyl 4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2848123
3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 44334364

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(2,5-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 11846448) is ethyl 4-(2,5-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,5-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(2,5-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(F)ccc1F.
What is the InChIKey of ethyl 4-(2,5-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is MFVYGQHIDCQSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO3/c1-5-27-20(26)17-11(2)24-15-9-21(3,4)10-16(25)19(15)18(17)13-8-12(22)6-7-14(13)23/h6-8,18,24H,5,9-10H2,1-4H3.
What are the key properties of ethyl 4-(2,5-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
ethyl 4-(2,5-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-difluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 11846448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).