3-(2,4-dichlorophenyl)-1-oxo-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid

C24H16Cl2F3NO4 — CID 139972471

IUPAC3-(2,4-dichlorophenyl)-1-oxo-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(Cc2cccc(OC(F)(F)F)c2)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H16Cl2F3NO4/c25-14-8-9-18(19(26)11-14)21-20(23(32)33)16-6-1-2-7-17(16)22(31)30(21)12-13-4-3-5-15(10-13)34-24(27,28)29/h1-11,20-21H,12H2,(H,32,33)
InChIKeyVUJOOPUNDDFZSS-UHFFFAOYSA-N
MW510.30 g/mol
LogP6.46
Rot. Bonds5

About 3-(2,4-dichlorophenyl)-1-oxo-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid

3-(2,4-dichlorophenyl)-1-oxo-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 139972471) has the molecular formula C24H16Cl2F3NO4 and a molecular weight of 510.30 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-oxo-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-oxo-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID139972471
Molecular FormulaC24H16Cl2F3NO4
Molecular Weight510.30 g/mol
Exact Mass509.04
IUPAC Name3-(2,4-dichlorophenyl)-1-oxo-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(Cc2cccc(OC(F)(F)F)c2)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H16Cl2F3NO4/c25-14-8-9-18(19(26)11-14)21-20(23(32)33)16-6-1-2-7-17(16)22(31)30(21)12-13-4-3-5-15(10-13)34-24(27,28)29/h1-11,20-21H,12H2,(H,32,33)
InChIKeyVUJOOPUNDDFZSS-UHFFFAOYSA-N
XLogP6.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.30
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2,4-dichlorophenyl)-1-oxo-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid with MolForge

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Related Compounds

3-(2,4-dichlorophenyl)-2-[(2,5-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 139972548
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(3-fluorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 24813116
(3S,4S)-3-(2,4-dichlorophenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 125369939
(3S,4S)-3-(2-hydroxy-3-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 92692946
(3S,4S)-2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 17036725
2-benzyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 13308540
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-hydroxy-1-phenylethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 59478801
(3S,4S)-2-benzyl-3-(1-methylpyrrol-2-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 101169186
N-benzyl-3-[4-(hydroxymethyl)phenyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 74114465
2-benzyl-3-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 22334809
3-(2,4-dichlorophenyl)-2-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 59478460
(3R,4R)-2-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 59478569

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-oxo-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-oxo-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid (CID 139972471) is 3-(2,4-dichlorophenyl)-1-oxo-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-oxo-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-oxo-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)C1c2ccccc2C(=O)N(Cc2cccc(OC(F)(F)F)c2)C1c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-oxo-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is VUJOOPUNDDFZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F3NO4/c25-14-8-9-18(19(26)11-14)21-20(23(32)33)16-6-1-2-7-17(16)22(31)30(21)12-13-4-3-5-15(10-13)34-24(27,28)29/h1-11,20-21H,12H2,(H,32,33).
What are the key properties of 3-(2,4-dichlorophenyl)-1-oxo-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid?
3-(2,4-dichlorophenyl)-1-oxo-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 510.30 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-oxo-2-[[3-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 139972471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).