methyl 7-chloro-3-[[(3,4-dichlorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate

C25H17Cl3N2O4 — CID 71208335

IUPACmethyl 7-chloro-3-[[(3,4-dichlorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)c2ccc(Cl)c(Cl)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C25H17Cl3N2O4/c1-34-25(33)22-18(13-29-24(32)14-7-10-19(27)20(28)11-14)23(31)17-9-8-15(26)12-21(17)30(22)16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,29,32)
InChIKeySBRZUOJDCIEIPR-UHFFFAOYSA-N
MW515.78 g/mol
LogP5.67
Rot. Bonds5

About methyl 7-chloro-3-[[(3,4-dichlorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate

methyl 7-chloro-3-[[(3,4-dichlorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 71208335) has the molecular formula C25H17Cl3N2O4 and a molecular weight of 515.78 g/mol. Its IUPAC name is methyl 7-chloro-3-[[(3,4-dichlorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-3-[[(3,4-dichlorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID71208335
Molecular FormulaC25H17Cl3N2O4
Molecular Weight515.78 g/mol
Exact Mass514.03
IUPAC Namemethyl 7-chloro-3-[[(3,4-dichlorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)c2ccc(Cl)c(Cl)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C25H17Cl3N2O4/c1-34-25(33)22-18(13-29-24(32)14-7-10-19(27)20(28)11-14)23(31)17-9-8-15(26)12-21(17)30(22)16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,29,32)
InChIKeySBRZUOJDCIEIPR-UHFFFAOYSA-N
XLogP5.67
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.78
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-3-[[(3,4-dichlorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 7-chloro-3-[[(3,4-dichlorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (CID 71208335) is methyl 7-chloro-3-[[(3,4-dichlorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-3-[[(3,4-dichlorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 7-chloro-3-[[(3,4-dichlorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is COC(=O)c1c(CNC(=O)c2ccc(Cl)c(Cl)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of methyl 7-chloro-3-[[(3,4-dichlorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is SBRZUOJDCIEIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl3N2O4/c1-34-25(33)22-18(13-29-24(32)14-7-10-19(27)20(28)11-14)23(31)17-9-8-15(26)12-21(17)30(22)16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,29,32).
What are the key properties of methyl 7-chloro-3-[[(3,4-dichlorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 7-chloro-3-[[(3,4-dichlorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 515.78 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-3-[[(3,4-dichlorobenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 71208335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).