prop-2-enyl (4R)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

C22H25NO4 — CID 7012840

IUPACprop-2-enyl (4R)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESC=CCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(O)c1
InChIInChI=1S/C22H25NO4/c1-5-9-27-21(26)18-13(2)23-16-11-22(3,4)12-17(25)20(16)19(18)14-7-6-8-15(24)10-14/h5-8,10,18-19,24H,1,9,11-12H2,2-4H3/t18?,19-/m0/s1
InChIKeyOHTBAUABUCTQNX-GGYWPGCISA-N
MW367.45 g/mol
LogP3.94
Rot. Bonds4

About prop-2-enyl (4R)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

prop-2-enyl (4R)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 7012840) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is prop-2-enyl (4R)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4R)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID7012840
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Nameprop-2-enyl (4R)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESC=CCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(O)c1
InChIInChI=1S/C22H25NO4/c1-5-9-27-21(26)18-13(2)23-16-11-22(3,4)12-17(25)20(16)19(18)14-7-6-8-15(24)10-14/h5-8,10,18-19,24H,1,9,11-12H2,2-4H3/t18?,19-/m0/s1
InChIKeyOHTBAUABUCTQNX-GGYWPGCISA-N
XLogP3.94
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl (4R)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

prop-2-enyl (4R)-4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7014334
butyl (4R)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089484
pentyl (4R)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089082
prop-2-enyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-propan-2-yloxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7290574
2-methoxyethyl (3S,4R)-4-(3-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7331793
prop-2-enyl (4S,7R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7103535
2-phenoxyethyl (4S)-2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089738
propyl (4R)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7066119
butyl (4R)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085754
ethyl (3S,4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7313765
ethyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6966842
ethyl 4-(3-hydroxyphenyl)-2-methyl-7-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 90745760

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4R)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of prop-2-enyl (4R)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 7012840) is prop-2-enyl (4R)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for prop-2-enyl (4R)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for prop-2-enyl (4R)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is C=CCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(O)c1.
What is the InChIKey of prop-2-enyl (4R)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is OHTBAUABUCTQNX-GGYWPGCISA-N. The full InChI is InChI=1S/C22H25NO4/c1-5-9-27-21(26)18-13(2)23-16-11-22(3,4)12-17(25)20(16)19(18)14-7-6-8-15(24)10-14/h5-8,10,18-19,24H,1,9,11-12H2,2-4H3/t18?,19-/m0/s1.
What are the key properties of prop-2-enyl (4R)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
prop-2-enyl (4R)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4R)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 7012840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).