propan-2-yl 4-(4-ethylphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

C22H27NO3 — CID 3503723

IUPACpropan-2-yl 4-(4-ethylphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CCC2)C(c2ccc(CC)cc2)C1C(=O)OC(C)C
InChIInChI=1S/C22H27NO3/c1-5-15-9-11-16(12-10-15)20-19(22(25)26-13(2)3)14(4)23-17-7-6-8-18(24)21(17)20/h9-13,19-20,23H,4-8H2,1-3H3
InChIKeyKAHUTYKTRAECDM-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.02
Rot. Bonds4

About propan-2-yl 4-(4-ethylphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate

propan-2-yl 4-(4-ethylphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (PubChem CID 3503723) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is propan-2-yl 4-(4-ethylphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(4-ethylphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
PubChem CID3503723
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Namepropan-2-yl 4-(4-ethylphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
SMILESC=C1NC2=C(C(=O)CCC2)C(c2ccc(CC)cc2)C1C(=O)OC(C)C
InChIInChI=1S/C22H27NO3/c1-5-15-9-11-16(12-10-15)20-19(22(25)26-13(2)3)14(4)23-17-7-6-8-18(24)21(17)20/h9-13,19-20,23H,4-8H2,1-3H3
InChIKeyKAHUTYKTRAECDM-UHFFFAOYSA-N
XLogP4.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 4-(4-ethylphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 2-methylidene-5-oxo-4,7-diphenyl-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4992029
2-methylpropyl 4-(3,4-difluorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3453679
benzyl 4-[4-(dimethylamino)phenyl]-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4657266
benzyl 2-methylidene-5-oxo-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5222719
methyl 4-(3-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4073933
cyclohexyl 4-(4-bromophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4118898
cyclohexyl 4-(4-chlorophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5082562
ethyl 4-(3-iodophenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 3627478
butan-2-yl 4-(2-bromo-4,5-dimethoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 5011096
ethyl 4-(2-methoxyphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4058936
propan-2-yl 4-(3-methoxyphenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3670338
propan-2-yl 7-(3,4-dimethoxyphenyl)-2-methylidene-4-(4-nitrophenyl)-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate
CID 4754764

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(4-ethylphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The IUPAC name of propan-2-yl 4-(4-ethylphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate (CID 3503723) is propan-2-yl 4-(4-ethylphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-(4-ethylphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 4-(4-ethylphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is C=C1NC2=C(C(=O)CCC2)C(c2ccc(CC)cc2)C1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-(4-ethylphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
The InChIKey is KAHUTYKTRAECDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-5-15-9-11-16(12-10-15)20-19(22(25)26-13(2)3)14(4)23-17-7-6-8-18(24)21(17)20/h9-13,19-20,23H,4-8H2,1-3H3.
What are the key properties of propan-2-yl 4-(4-ethylphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate?
propan-2-yl 4-(4-ethylphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate has a molecular weight of 353.46 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(4-ethylphenyl)-2-methylidene-5-oxo-1,3,4,6,7,8-hexahydroquinoline-3-carboxylate is sourced from PubChem (CID 3503723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).