2-chloro-5-[7,7-dimethyl-2,5-dioxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid

C27H28ClNO7 — CID 23943273

IUPAC2-chloro-5-[7,7-dimethyl-2,5-dioxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid
SMILESCOc1cc(C2CC(=O)N(c3ccc(Cl)c(C(=O)O)c3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC
InChIInChI=1S/C27H28ClNO7/c1-27(2)12-19-24(20(30)13-27)16(14-8-21(34-3)25(36-5)22(9-14)35-4)11-23(31)29(19)15-6-7-18(28)17(10-15)26(32)33/h6-10,16H,11-13H2,1-5H3,(H,32,33)
InChIKeyWXJGZDPCJLHNPG-UHFFFAOYSA-N
MW513.97 g/mol
LogP5.23
Rot. Bonds6

About 2-chloro-5-[7,7-dimethyl-2,5-dioxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid

2-chloro-5-[7,7-dimethyl-2,5-dioxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid (PubChem CID 23943273) has the molecular formula C27H28ClNO7 and a molecular weight of 513.97 g/mol. Its IUPAC name is 2-chloro-5-[7,7-dimethyl-2,5-dioxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[7,7-dimethyl-2,5-dioxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid
PubChem CID23943273
Molecular FormulaC27H28ClNO7
Molecular Weight513.97 g/mol
Exact Mass513.16
IUPAC Name2-chloro-5-[7,7-dimethyl-2,5-dioxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid
SMILESCOc1cc(C2CC(=O)N(c3ccc(Cl)c(C(=O)O)c3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC
InChIInChI=1S/C27H28ClNO7/c1-27(2)12-19-24(20(30)13-27)16(14-8-21(34-3)25(36-5)22(9-14)35-4)11-23(31)29(19)15-6-7-18(28)17(10-15)26(32)33/h6-10,16H,11-13H2,1-5H3,(H,32,33)
InChIKeyWXJGZDPCJLHNPG-UHFFFAOYSA-N
XLogP5.23
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.97
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-5-[4-(2-ethoxyphenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid
CID 23802361
(4S)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-phenyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 7426455
(4S)-4-(2,3-dimethoxyphenyl)-7,7-dimethyl-1-phenyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 7426453
(4R)-4-(2,3-dimethoxyphenyl)-1-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 7426478
7,7-dimethyl-1-phenyl-4-(2,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 6496579
(4R)-7,7-dimethyl-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7248791
2-chloro-5-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
CID 23887246
3-[7,7-dimethyl-4-(4-methylphenyl)-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid
CID 23999087
4-(2,3-dimethoxyphenyl)-7,7-dimethyl-1-(4-propan-2-ylphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 23831120
1-(3,5-dimethoxyphenyl)-7,7-dimethyl-4-(4-methylphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 23773222
(4S)-1-(4-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 7426529
(4R)-1-(4-fluorophenyl)-7,7-dimethyl-4-thiophen-3-yl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 1264268

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[7,7-dimethyl-2,5-dioxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[7,7-dimethyl-2,5-dioxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid (CID 23943273) is 2-chloro-5-[7,7-dimethyl-2,5-dioxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[7,7-dimethyl-2,5-dioxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[7,7-dimethyl-2,5-dioxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid is COc1cc(C2CC(=O)N(c3ccc(Cl)c(C(=O)O)c3)C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC.
What is the InChIKey of 2-chloro-5-[7,7-dimethyl-2,5-dioxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid?
The InChIKey is WXJGZDPCJLHNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO7/c1-27(2)12-19-24(20(30)13-27)16(14-8-21(34-3)25(36-5)22(9-14)35-4)11-23(31)29(19)15-6-7-18(28)17(10-15)26(32)33/h6-10,16H,11-13H2,1-5H3,(H,32,33).
What are the key properties of 2-chloro-5-[7,7-dimethyl-2,5-dioxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid?
2-chloro-5-[7,7-dimethyl-2,5-dioxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid has a molecular weight of 513.97 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[7,7-dimethyl-2,5-dioxo-4-(3,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid is sourced from PubChem (CID 23943273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).