methyl 2-[7,7-dimethyl-2,5-dioxo-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinolin-1-yl]benzoate

C27H27NO4 — CID 23832841

IUPACmethyl 2-[7,7-dimethyl-2,5-dioxo-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinolin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)CC(/C=C/c2ccccc2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C27H27NO4/c1-27(2)16-22-25(23(29)17-27)19(14-13-18-9-5-4-6-10-18)15-24(30)28(22)21-12-8-7-11-20(21)26(31)32-3/h4-14,19H,15-17H2,1-3H3/b14-13+
InChIKeyZQUDFKSLJLSPDA-BUHFOSPRSA-N
MW429.52 g/mol
LogP5.18
Rot. Bonds4

About methyl 2-[7,7-dimethyl-2,5-dioxo-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinolin-1-yl]benzoate

methyl 2-[7,7-dimethyl-2,5-dioxo-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinolin-1-yl]benzoate (PubChem CID 23832841) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 2-[7,7-dimethyl-2,5-dioxo-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinolin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[7,7-dimethyl-2,5-dioxo-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinolin-1-yl]benzoate
PubChem CID23832841
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Namemethyl 2-[7,7-dimethyl-2,5-dioxo-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinolin-1-yl]benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)CC(/C=C/c2ccccc2)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C27H27NO4/c1-27(2)16-22-25(23(29)17-27)19(14-13-18-9-5-4-6-10-18)15-24(30)28(22)21-12-8-7-11-20(21)26(31)32-3/h4-14,19H,15-17H2,1-3H3/b14-13+
InChIKeyZQUDFKSLJLSPDA-BUHFOSPRSA-N
XLogP5.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[7,7-dimethyl-2,5-dioxo-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinolin-1-yl]benzoate with MolForge

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Related Compounds

2-[7,7-dimethyl-2,5-dioxo-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinolin-1-yl]benzamide
CID 23744015
1-(3-chloro-2-methylphenyl)-7,7-dimethyl-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 23915325
7,7-dimethyl-1-(4-phenoxyphenyl)-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 23859497
1-(2,3-dimethylphenyl)-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 23859440
methyl 2-(2,6-dioxo-4-phenyl-1,3-diazinan-1-yl)benzoate
CID 42868328
1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 23943203
1-(2,4-dimethylphenyl)-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 23743959
4-[2,5-dioxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
CID 23743963
4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(2-methylphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 6496581
methyl 2-[4-(furan-2-yl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoate
CID 23773169
10-(2-methoxyphenyl)-9-[4-[10-(2-methoxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 53232693
1-(2,5-dichlorophenyl)-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 23999001

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7,7-dimethyl-2,5-dioxo-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinolin-1-yl]benzoate?
The IUPAC name of methyl 2-[7,7-dimethyl-2,5-dioxo-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinolin-1-yl]benzoate (CID 23832841) is methyl 2-[7,7-dimethyl-2,5-dioxo-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinolin-1-yl]benzoate.
What is the SMILES notation for methyl 2-[7,7-dimethyl-2,5-dioxo-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinolin-1-yl]benzoate?
The canonical SMILES for methyl 2-[7,7-dimethyl-2,5-dioxo-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinolin-1-yl]benzoate is COC(=O)c1ccccc1N1C(=O)CC(/C=C/c2ccccc2)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of methyl 2-[7,7-dimethyl-2,5-dioxo-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinolin-1-yl]benzoate?
The InChIKey is ZQUDFKSLJLSPDA-BUHFOSPRSA-N. The full InChI is InChI=1S/C27H27NO4/c1-27(2)16-22-25(23(29)17-27)19(14-13-18-9-5-4-6-10-18)15-24(30)28(22)21-12-8-7-11-20(21)26(31)32-3/h4-14,19H,15-17H2,1-3H3/b14-13+.
What are the key properties of methyl 2-[7,7-dimethyl-2,5-dioxo-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinolin-1-yl]benzoate?
methyl 2-[7,7-dimethyl-2,5-dioxo-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinolin-1-yl]benzoate has a molecular weight of 429.52 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7,7-dimethyl-2,5-dioxo-4-[(E)-2-phenylethenyl]-3,4,6,8-tetrahydroquinolin-1-yl]benzoate is sourced from PubChem (CID 23832841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).