methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate

C20H19Cl2NO3 — CID 21255226

IUPACmethyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate
SMILESCOC(=O)c1c(C)nc2c(c1-c1cccc(Cl)c1Cl)C(=O)CC(C)(C)C2
InChIInChI=1S/C20H19Cl2NO3/c1-10-15(19(25)26-4)16(11-6-5-7-12(21)18(11)22)17-13(23-10)8-20(2,3)9-14(17)24/h5-7H,8-9H2,1-4H3
InChIKeyWJTCKZLYJVBFJL-UHFFFAOYSA-N
MW392.28 g/mol
LogP5.31
Rot. Bonds2

About methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate

methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate (PubChem CID 21255226) has the molecular formula C20H19Cl2NO3 and a molecular weight of 392.28 g/mol. Its IUPAC name is methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate
PubChem CID21255226
Molecular FormulaC20H19Cl2NO3
Molecular Weight392.28 g/mol
Exact Mass391.07
IUPAC Namemethyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate
SMILESCOC(=O)c1c(C)nc2c(c1-c1cccc(Cl)c1Cl)C(=O)CC(C)(C)C2
InChIInChI=1S/C20H19Cl2NO3/c1-10-15(19(25)26-4)16(11-6-5-7-12(21)18(11)22)17-13(23-10)8-20(2,3)9-14(17)24/h5-7H,8-9H2,1-4H3
InChIKeyWJTCKZLYJVBFJL-UHFFFAOYSA-N
XLogP5.31
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.28
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate?
The IUPAC name of methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate (CID 21255226) is methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate?
The canonical SMILES for methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate is COC(=O)c1c(C)nc2c(c1-c1cccc(Cl)c1Cl)C(=O)CC(C)(C)C2.
What is the InChIKey of methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate?
The InChIKey is WJTCKZLYJVBFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO3/c1-10-15(19(25)26-4)16(11-6-5-7-12(21)18(11)22)17-13(23-10)8-20(2,3)9-14(17)24/h5-7H,8-9H2,1-4H3.
What are the key properties of methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate?
methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate has a molecular weight of 392.28 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-6,8-dihydroquinoline-3-carboxylate is sourced from PubChem (CID 21255226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).