tert-butyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C23H28ClNO3 — CID 46949389

IUPACtert-butyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C23H28ClNO3/c1-13-18(21(27)28-22(2,3)4)19(14-7-9-15(24)10-8-14)20-16(25-13)11-23(5,6)12-17(20)26/h7-10,19,25H,11-12H2,1-6H3
InChIKeyMBTWIGKVQFWBRB-UHFFFAOYSA-N
MW401.93 g/mol
LogP5.29
Rot. Bonds2

About tert-butyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

tert-butyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 46949389) has the molecular formula C23H28ClNO3 and a molecular weight of 401.93 g/mol. Its IUPAC name is tert-butyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID46949389
Molecular FormulaC23H28ClNO3
Molecular Weight401.93 g/mol
Exact Mass401.18
IUPAC Nametert-butyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C23H28ClNO3/c1-13-18(21(27)28-22(2,3)4)19(14-7-9-15(24)10-8-14)20-16(25-13)11-23(5,6)12-17(20)26/h7-10,19,25H,11-12H2,1-6H3
InChIKeyMBTWIGKVQFWBRB-UHFFFAOYSA-N
XLogP5.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.93
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

2-methoxyethyl (4R)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989672
butyl (4S)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989315
2-phenoxyethyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2866465
methyl (4R)-4-[4-[(4-chlorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1047782
methyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2829290
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-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099469
ethyl (4R)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 981105
methyl 4-(4-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2848000
methyl (4R)-4-(4-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1101417
methyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3103347
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 tert-butyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of tert-butyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 46949389) is tert-butyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OC(C)(C)C)C(c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of tert-butyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is MBTWIGKVQFWBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO3/c1-13-18(21(27)28-22(2,3)4)19(14-7-9-15(24)10-8-14)20-16(25-13)11-23(5,6)12-17(20)26/h7-10,19,25H,11-12H2,1-6H3.
What are the key properties of tert-butyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
tert-butyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 401.93 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 46949389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).