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

C26H26ClNO5 — CID 23802361

IUPAC2-chloro-5-[4-(2-ethoxyphenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid
SMILESCCOc1ccccc1C1CC(=O)N(c2ccc(Cl)c(C(=O)O)c2)C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C26H26ClNO5/c1-4-33-22-8-6-5-7-16(22)17-12-23(30)28(15-9-10-19(27)18(11-15)25(31)32)20-13-26(2,3)14-21(29)24(17)20/h5-11,17H,4,12-14H2,1-3H3,(H,31,32)
InChIKeyJDOKXIWZPWBICC-UHFFFAOYSA-N
MW467.95 g/mol
LogP5.60
Rot. Bonds5

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

2-chloro-5-[4-(2-ethoxyphenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid (PubChem CID 23802361) has the molecular formula C26H26ClNO5 and a molecular weight of 467.95 g/mol. Its IUPAC name is 2-chloro-5-[4-(2-ethoxyphenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[4-(2-ethoxyphenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid
PubChem CID23802361
Molecular FormulaC26H26ClNO5
Molecular Weight467.95 g/mol
Exact Mass467.15
IUPAC Name2-chloro-5-[4-(2-ethoxyphenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid
SMILESCCOc1ccccc1C1CC(=O)N(c2ccc(Cl)c(C(=O)O)c2)C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C26H26ClNO5/c1-4-33-22-8-6-5-7-16(22)17-12-23(30)28(15-9-10-19(27)18(11-15)25(31)32)20-13-26(2,3)14-21(29)24(17)20/h5-11,17H,4,12-14H2,1-3H3,(H,31,32)
InChIKeyJDOKXIWZPWBICC-UHFFFAOYSA-N
XLogP5.60
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
1-(2,5-dimethoxyphenyl)-4-(2-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 23744036
(4R)-4-(2,4-dichlorophenyl)-7,7-dimethyl-1-phenyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 1266585
N-[4-[4-(2,3-dichlorophenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]phenyl]acetamide
CID 23999053
(4S)-4-(2,3-dimethoxyphenyl)-7,7-dimethyl-1-phenyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 7426453
7,7-dimethyl-1-phenyl-4-(2,4,5-trimethoxyphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 6496579
7,7-dimethyl-4-(2-methylphenyl)-1-(4-phenoxyphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 23773221
9-(2-ethoxyphenyl)-3,3,6,6,10-pentamethyl-4,5,7,9-tetrahydro-2H-acridine-1,8-dione
CID 1072569
4-(2,3-dimethoxyphenyl)-7,7-dimethyl-1-(4-propan-2-ylphenyl)-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 23831120
4-(2-ethoxyphenyl)-1-(4-ethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 23773166
(4S)-4-(2-ethoxyphenyl)-1-phenyl-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 93036530
(4R)-4-(2,3-dimethoxyphenyl)-1-(3-fluorophenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione
CID 7426478

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-(2-ethoxyphenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[4-(2-ethoxyphenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid (CID 23802361) is 2-chloro-5-[4-(2-ethoxyphenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[4-(2-ethoxyphenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[4-(2-ethoxyphenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid is CCOc1ccccc1C1CC(=O)N(c2ccc(Cl)c(C(=O)O)c2)C2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-chloro-5-[4-(2-ethoxyphenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid?
The InChIKey is JDOKXIWZPWBICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO5/c1-4-33-22-8-6-5-7-16(22)17-12-23(30)28(15-9-10-19(27)18(11-15)25(31)32)20-13-26(2,3)14-21(29)24(17)20/h5-11,17H,4,12-14H2,1-3H3,(H,31,32).
What are the key properties of 2-chloro-5-[4-(2-ethoxyphenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid?
2-chloro-5-[4-(2-ethoxyphenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid has a molecular weight of 467.95 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-(2-ethoxyphenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid is sourced from PubChem (CID 23802361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).