methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C22H26ClNO5 — CID 1017261

IUPACmethyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O
InChIInChI=1S/C22H26ClNO5/c1-6-29-16-8-12(7-13(23)20(16)26)18-17(21(27)28-5)11(2)24-14-9-22(3,4)10-15(25)19(14)18/h7-8,18,24,26H,6,9-10H2,1-5H3/t18-/m1/s1
InChIKeyPIOJQTPEBFTPTD-GOSISDBHSA-N
MW419.91 g/mol
LogP4.22
Rot. Bonds4

About methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 1017261) has the molecular formula C22H26ClNO5 and a molecular weight of 419.91 g/mol. Its IUPAC name is methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID1017261
Molecular FormulaC22H26ClNO5
Molecular Weight419.91 g/mol
Exact Mass419.15
IUPAC Namemethyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O
InChIInChI=1S/C22H26ClNO5/c1-6-29-16-8-12(7-13(23)20(16)26)18-17(21(27)28-5)11(2)24-14-9-22(3,4)10-15(25)19(14)18/h7-8,18,24,26H,6,9-10H2,1-5H3/t18-/m1/s1
InChIKeyPIOJQTPEBFTPTD-GOSISDBHSA-N
XLogP4.22
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1048729
2-propoxyethyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2872553
2-ethylsulfanylethyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51471688
(4-methoxyphenyl)methyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2864869
methyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864729
propan-2-yl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122535
methyl (4S)-4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1091167
methyl (4S)-4-[4-(cyclopropanecarbonyloxy)-3-ethoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51399292
ethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1049317
cyclohexyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122524
ethyl (4S)-4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099653
ethyl 4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103346

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 1017261) is methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Cl)c1O.
What is the InChIKey of methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is PIOJQTPEBFTPTD-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26ClNO5/c1-6-29-16-8-12(7-13(23)20(16)26)18-17(21(27)28-5)11(2)24-14-9-22(3,4)10-15(25)19(14)18/h7-8,18,24,26H,6,9-10H2,1-5H3/t18-/m1/s1.
What are the key properties of methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 419.91 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 1017261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).