1-(4-chloro-2-methoxy-5-methylphenyl)-4-(2,6-dichlorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione

C23H20Cl3NO3 — CID 23999014

IUPAC1-(4-chloro-2-methoxy-5-methylphenyl)-4-(2,6-dichlorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
SMILESCOc1cc(Cl)c(C)cc1N1C(=O)CC(c2c(Cl)cccc2Cl)C2=C1CCCC2=O
InChIInChI=1S/C23H20Cl3NO3/c1-12-9-18(20(30-2)11-16(12)26)27-17-7-4-8-19(28)23(17)13(10-21(27)29)22-14(24)5-3-6-15(22)25/h3,5-6,9,11,13H,4,7-8,10H2,1-2H3
InChIKeyHNCDMYPDSBPAAZ-UHFFFAOYSA-N
MW464.78 g/mol
LogP6.49
Rot. Bonds3

About 1-(4-chloro-2-methoxy-5-methylphenyl)-4-(2,6-dichlorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione

1-(4-chloro-2-methoxy-5-methylphenyl)-4-(2,6-dichlorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione (PubChem CID 23999014) has the molecular formula C23H20Cl3NO3 and a molecular weight of 464.78 g/mol. Its IUPAC name is 1-(4-chloro-2-methoxy-5-methylphenyl)-4-(2,6-dichlorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione.

Molecular Properties

Compound Name1-(4-chloro-2-methoxy-5-methylphenyl)-4-(2,6-dichlorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
PubChem CID23999014
Molecular FormulaC23H20Cl3NO3
Molecular Weight464.78 g/mol
Exact Mass463.05
IUPAC Name1-(4-chloro-2-methoxy-5-methylphenyl)-4-(2,6-dichlorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
SMILESCOc1cc(Cl)c(C)cc1N1C(=O)CC(c2c(Cl)cccc2Cl)C2=C1CCCC2=O
InChIInChI=1S/C23H20Cl3NO3/c1-12-9-18(20(30-2)11-16(12)26)27-17-7-4-8-19(28)23(17)13(10-21(27)29)22-14(24)5-3-6-15(22)25/h3,5-6,9,11,13H,4,7-8,10H2,1-2H3
InChIKeyHNCDMYPDSBPAAZ-UHFFFAOYSA-N
XLogP6.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.78
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methoxy-5-methylphenyl)-4-(2,6-dichlorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?
The IUPAC name of 1-(4-chloro-2-methoxy-5-methylphenyl)-4-(2,6-dichlorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione (CID 23999014) is 1-(4-chloro-2-methoxy-5-methylphenyl)-4-(2,6-dichlorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione.
What is the SMILES notation for 1-(4-chloro-2-methoxy-5-methylphenyl)-4-(2,6-dichlorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?
The canonical SMILES for 1-(4-chloro-2-methoxy-5-methylphenyl)-4-(2,6-dichlorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione is COc1cc(Cl)c(C)cc1N1C(=O)CC(c2c(Cl)cccc2Cl)C2=C1CCCC2=O.
What is the InChIKey of 1-(4-chloro-2-methoxy-5-methylphenyl)-4-(2,6-dichlorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?
The InChIKey is HNCDMYPDSBPAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3NO3/c1-12-9-18(20(30-2)11-16(12)26)27-17-7-4-8-19(28)23(17)13(10-21(27)29)22-14(24)5-3-6-15(22)25/h3,5-6,9,11,13H,4,7-8,10H2,1-2H3.
What are the key properties of 1-(4-chloro-2-methoxy-5-methylphenyl)-4-(2,6-dichlorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione?
1-(4-chloro-2-methoxy-5-methylphenyl)-4-(2,6-dichlorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione has a molecular weight of 464.78 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methoxy-5-methylphenyl)-4-(2,6-dichlorophenyl)-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione is sourced from PubChem (CID 23999014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).