propan-2-yl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate

C23H29NO4 — CID 4753351

IUPACpropan-2-yl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
SMILESCOc1ccccc1C1C(C(=O)OC(C)C)=C(C)NC2=CC(C)(C)CC(=O)C21
InChIInChI=1S/C23H29NO4/c1-13(2)28-22(26)19-14(3)24-16-11-23(4,5)12-17(25)21(16)20(19)15-9-7-8-10-18(15)27-6/h7-11,13,20-21,24H,12H2,1-6H3
InChIKeyAWJSEHCWQUDQPI-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.11
Rot. Bonds4

About propan-2-yl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate

propan-2-yl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate (PubChem CID 4753351) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is propan-2-yl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
PubChem CID4753351
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Namepropan-2-yl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
SMILESCOc1ccccc1C1C(C(=O)OC(C)C)=C(C)NC2=CC(C)(C)CC(=O)C21
InChIInChI=1S/C23H29NO4/c1-13(2)28-22(26)19-14(3)24-16-11-23(4,5)12-17(25)21(16)20(19)15-9-7-8-10-18(15)27-6/h7-11,13,20-21,24H,12H2,1-6H3
InChIKeyAWJSEHCWQUDQPI-UHFFFAOYSA-N
XLogP4.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

propan-2-yl 4-(2-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3617840
2-phenylethyl 4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3552471
propan-2-yl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854869
methyl 4-(4,5-dimethoxy-2-nitrophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3589801
propan-2-yl 4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4998847
5-O-propan-2-yl 3-O-prop-2-enyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923810
propan-2-yl 4-(2-chlorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3670987
ethyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4187285
benzyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3608071
methyl 4-(4-bromo-5-methylthiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4751623
ethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4747972
methyl 4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4748053

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The IUPAC name of propan-2-yl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate (CID 4753351) is propan-2-yl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate is COc1ccccc1C1C(C(=O)OC(C)C)=C(C)NC2=CC(C)(C)CC(=O)C21.
What is the InChIKey of propan-2-yl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The InChIKey is AWJSEHCWQUDQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-13(2)28-22(26)19-14(3)24-16-11-23(4,5)12-17(25)21(16)20(19)15-9-7-8-10-18(15)27-6/h7-11,13,20-21,24H,12H2,1-6H3.
What are the key properties of propan-2-yl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
propan-2-yl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 4753351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).