2-chloro-5-[4-[4-(dimethylamino)phenyl]-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid

C30H27ClN2O4 — CID 23998981

IUPAC2-chloro-5-[4-[4-(dimethylamino)phenyl]-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
SMILESCN(C)c1ccc(C2CC(=O)N(c3ccc(Cl)c(C(=O)O)c3)C3=C2C(=O)CC(c2ccccc2)C3)cc1
InChIInChI=1S/C30H27ClN2O4/c1-32(2)21-10-8-19(9-11-21)23-17-28(35)33(22-12-13-25(31)24(16-22)30(36)37)26-14-20(15-27(34)29(23)26)18-6-4-3-5-7-18/h3-13,16,20,23H,14-15,17H2,1-2H3,(H,36,37)
InChIKeyKZAOPEGSBOWAFJ-UHFFFAOYSA-N
MW515.01 g/mol
LogP6.03
Rot. Bonds5

About 2-chloro-5-[4-[4-(dimethylamino)phenyl]-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid

2-chloro-5-[4-[4-(dimethylamino)phenyl]-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid (PubChem CID 23998981) has the molecular formula C30H27ClN2O4 and a molecular weight of 515.01 g/mol. Its IUPAC name is 2-chloro-5-[4-[4-(dimethylamino)phenyl]-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[4-[4-(dimethylamino)phenyl]-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
PubChem CID23998981
Molecular FormulaC30H27ClN2O4
Molecular Weight515.01 g/mol
Exact Mass514.17
IUPAC Name2-chloro-5-[4-[4-(dimethylamino)phenyl]-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
SMILESCN(C)c1ccc(C2CC(=O)N(c3ccc(Cl)c(C(=O)O)c3)C3=C2C(=O)CC(c2ccccc2)C3)cc1
InChIInChI=1S/C30H27ClN2O4/c1-32(2)21-10-8-19(9-11-21)23-17-28(35)33(22-12-13-25(31)24(16-22)30(36)37)26-14-20(15-27(34)29(23)26)18-6-4-3-5-7-18/h3-13,16,20,23H,14-15,17H2,1-2H3,(H,36,37)
InChIKeyKZAOPEGSBOWAFJ-UHFFFAOYSA-N
XLogP6.03
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.01
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-methylphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
CID 23773142
2-chloro-5-[4-(4-chlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
CID 23887246
4-(4-methoxyphenyl)-1-(4-phenoxyphenyl)-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 23743938
4-(2,4-dichlorophenyl)-1-naphthalen-2-yl-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 23915261
4-(3-methoxyphenyl)-1-(3-methylphenyl)-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 23998985
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
4-chloro-3-[4-(2-methoxyphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
CID 23887217
4-[4-(2,6-dichlorophenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzenesulfonamide
CID 25045338
4-[4-(2,3-dichlorophenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzenesulfonamide
CID 25042120
2-chloro-5-[4-(2-ethoxyphenyl)-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydroquinolin-1-yl]benzoic acid
CID 23802361
4-[4-(furan-2-yl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzamide
CID 23859433
2-chloro-5-(3-phenylazetidin-1-yl)benzoic acid
CID 79695040

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-[4-(dimethylamino)phenyl]-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[4-[4-(dimethylamino)phenyl]-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid (CID 23998981) is 2-chloro-5-[4-[4-(dimethylamino)phenyl]-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[4-[4-(dimethylamino)phenyl]-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[4-[4-(dimethylamino)phenyl]-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid is CN(C)c1ccc(C2CC(=O)N(c3ccc(Cl)c(C(=O)O)c3)C3=C2C(=O)CC(c2ccccc2)C3)cc1.
What is the InChIKey of 2-chloro-5-[4-[4-(dimethylamino)phenyl]-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
The InChIKey is KZAOPEGSBOWAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O4/c1-32(2)21-10-8-19(9-11-21)23-17-28(35)33(22-12-13-25(31)24(16-22)30(36)37)26-14-20(15-27(34)29(23)26)18-6-4-3-5-7-18/h3-13,16,20,23H,14-15,17H2,1-2H3,(H,36,37).
What are the key properties of 2-chloro-5-[4-[4-(dimethylamino)phenyl]-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
2-chloro-5-[4-[4-(dimethylamino)phenyl]-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid has a molecular weight of 515.01 g/mol, XLogP of 6.03, 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-[4-(dimethylamino)phenyl]-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid is sourced from PubChem (CID 23998981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).