[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate

C25H16Cl3NO4 — CID 23971846

IUPAC[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
SMILESCn1c(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)c(-c2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C25H16Cl3NO4/c1-29-23(25(32)33-13-21(30)15-8-11-19(27)20(28)12-15)22(14-6-9-16(26)10-7-14)17-4-2-3-5-18(17)24(29)31/h2-12H,13H2,1H3
InChIKeyWVEDUYOPRKWPMH-UHFFFAOYSA-N
MW500.77 g/mol
LogP6.21
Rot. Bonds5

About [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate

[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate (PubChem CID 23971846) has the molecular formula C25H16Cl3NO4 and a molecular weight of 500.77 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
PubChem CID23971846
Molecular FormulaC25H16Cl3NO4
Molecular Weight500.77 g/mol
Exact Mass499.01
IUPAC Name[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
SMILESCn1c(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)c(-c2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C25H16Cl3NO4/c1-29-23(25(32)33-13-21(30)15-8-11-19(27)20(28)12-15)22(14-6-9-16(26)10-7-14)17-4-2-3-5-18(17)24(29)31/h2-12H,13H2,1H3
InChIKeyWVEDUYOPRKWPMH-UHFFFAOYSA-N
XLogP6.21
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.77
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-naphthalen-2-yl-2-oxoethyl) 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23744608
[2-(2-fluoroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23887606
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23773459
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23971616
[2-(benzylamino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23859972
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23773886
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23971978
[1-oxo-1-(pyridin-3-ylamino)propan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23831848
[2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23971557
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802606
[2-[(5-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23744378
[2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 42966019

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate (CID 23971846) is [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate is Cn1c(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)c(-c2ccc(Cl)cc2)c2ccccc2c1=O.
What is the InChIKey of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
The InChIKey is WVEDUYOPRKWPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl3NO4/c1-29-23(25(32)33-13-21(30)15-8-11-19(27)20(28)12-15)22(14-6-9-16(26)10-7-14)17-4-2-3-5-18(17)24(29)31/h2-12H,13H2,1H3.
What are the key properties of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate has a molecular weight of 500.77 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 23971846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).