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

C29H24ClNO5 — CID 23887217

IUPAC4-chloro-3-[4-(2-methoxyphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
SMILESCOc1ccccc1C1CC(=O)N(c2cc(C(=O)O)ccc2Cl)C2=C1C(=O)CC(c1ccccc1)C2
InChIInChI=1S/C29H24ClNO5/c1-36-26-10-6-5-9-20(26)21-16-27(33)31(23-13-18(29(34)35)11-12-22(23)30)24-14-19(15-25(32)28(21)24)17-7-3-2-4-8-17/h2-13,19,21H,14-16H2,1H3,(H,34,35)
InChIKeyQYPNSLNXNXETQO-UHFFFAOYSA-N
MW501.97 g/mol
LogP5.97
Rot. Bonds5

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

4-chloro-3-[4-(2-methoxyphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid (PubChem CID 23887217) has the molecular formula C29H24ClNO5 and a molecular weight of 501.97 g/mol. Its IUPAC name is 4-chloro-3-[4-(2-methoxyphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[4-(2-methoxyphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
PubChem CID23887217
Molecular FormulaC29H24ClNO5
Molecular Weight501.97 g/mol
Exact Mass501.13
IUPAC Name4-chloro-3-[4-(2-methoxyphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
SMILESCOc1ccccc1C1CC(=O)N(c2cc(C(=O)O)ccc2Cl)C2=C1C(=O)CC(c1ccccc1)C2
InChIInChI=1S/C29H24ClNO5/c1-36-26-10-6-5-9-20(26)21-16-27(33)31(23-13-18(29(34)35)11-12-22(23)30)24-14-19(15-25(32)28(21)24)17-7-3-2-4-8-17/h2-13,19,21H,14-16H2,1H3,(H,34,35)
InChIKeyQYPNSLNXNXETQO-UHFFFAOYSA-N
XLogP5.97
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.97
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

4-(2,3-dimethoxyphenyl)-1-(3-methoxyphenyl)-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 23998976
4-chloro-3-[4-(3-methylphenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
CID 23831099
4-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 23887207
4-(2,3-dichlorophenyl)-1-(2-fluorophenyl)-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 23998972
4-chloro-3-[4-(2,4-dichlorophenyl)-2,5-dioxo-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
CID 23887251
4-(2,3-dichlorophenyl)-1-(2,3-dimethylphenyl)-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 23887196
3-[4-(4-methylphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid
CID 23773142
1-(2,3-dimethylphenyl)-4-(2-methylphenyl)-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 23915283
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
1-(2-methoxyphenyl)-4-phenylpiperidine-2,6-dione
CID 42628281
4-[4-(2-ethoxyphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzenesulfonamide
CID 25043224
1-(2,5-dimethylphenyl)-4-(2-methoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 23802309

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-(2-methoxyphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[4-(2-methoxyphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid (CID 23887217) is 4-chloro-3-[4-(2-methoxyphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[4-(2-methoxyphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[4-(2-methoxyphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid is COc1ccccc1C1CC(=O)N(c2cc(C(=O)O)ccc2Cl)C2=C1C(=O)CC(c1ccccc1)C2.
What is the InChIKey of 4-chloro-3-[4-(2-methoxyphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
The InChIKey is QYPNSLNXNXETQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClNO5/c1-36-26-10-6-5-9-20(26)21-16-27(33)31(23-13-18(29(34)35)11-12-22(23)30)24-14-19(15-25(32)28(21)24)17-7-3-2-4-8-17/h2-13,19,21H,14-16H2,1H3,(H,34,35).
What are the key properties of 4-chloro-3-[4-(2-methoxyphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid?
4-chloro-3-[4-(2-methoxyphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid has a molecular weight of 501.97 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-(2-methoxyphenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzoic acid is sourced from PubChem (CID 23887217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).