ethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

C19H21NO4 — CID 3320281

IUPACethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=CCCC(=O)C2C1c1ccc(O)cc1
InChIInChI=1S/C19H21NO4/c1-3-24-19(23)16-11(2)20-14-5-4-6-15(22)18(14)17(16)12-7-9-13(21)10-8-12/h5,7-10,17-18,20-21H,3-4,6H2,1-2H3
InChIKeyXEZQSBMNJLDNLA-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.78
Rot. Bonds3

About ethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

ethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3320281) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID3320281
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Nameethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC2=CCCC(=O)C2C1c1ccc(O)cc1
InChIInChI=1S/C19H21NO4/c1-3-24-19(23)16-11(2)20-14-5-4-6-15(22)18(14)17(16)12-7-9-13(21)10-8-12/h5,7-10,17-18,20-21H,3-4,6H2,1-2H3
InChIKeyXEZQSBMNJLDNLA-UHFFFAOYSA-N
XLogP2.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5069316
ethyl 4-[3-methoxy-4-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4747969
2-phenylethyl 2-methyl-5-oxo-4-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4081623
methyl 2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5055791
2-phenylethyl 2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4750732
methyl 2-methyl-5-oxo-4-thiophen-3-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4055941
methyl 4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4284679
cyclohexyl 4-(4-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4118899
oxolan-2-ylmethyl 2-methyl-5-oxo-4-(4-phenylphenyl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4258915
cyclohexyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5045436
diethyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 619963
methyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4740402

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (CID 3320281) is ethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=CCCC(=O)C2C1c1ccc(O)cc1.
What is the InChIKey of ethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is XEZQSBMNJLDNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-3-24-19(23)16-11(2)20-14-5-4-6-15(22)18(14)17(16)12-7-9-13(21)10-8-12/h5,7-10,17-18,20-21H,3-4,6H2,1-2H3.
What are the key properties of ethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
ethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3320281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).