2-[1-[4-[(3,4-dichlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid

C25H16Cl2N2O4 — CID 70681415

IUPAC2-[1-[4-[(3,4-dichlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIInChI=1S/C25H16Cl2N2O4/c26-20-10-9-17(12-21(20)27)29-25(33)15-7-5-14(6-8-15)24(32)23-19-4-2-1-3-18(19)16(13-28-23)11-22(30)31/h1-10,12-13H,11H2,(H,29,33)(H,30,31)
InChIKeyBVTIJQWBFZRWMH-UHFFFAOYSA-N
MW479.32 g/mol
LogP5.65
Rot. Bonds6

About 2-[1-[4-[(3,4-dichlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid

2-[1-[4-[(3,4-dichlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid (PubChem CID 70681415) has the molecular formula C25H16Cl2N2O4 and a molecular weight of 479.32 g/mol. Its IUPAC name is 2-[1-[4-[(3,4-dichlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[(3,4-dichlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid
PubChem CID70681415
Molecular FormulaC25H16Cl2N2O4
Molecular Weight479.32 g/mol
Exact Mass478.05
IUPAC Name2-[1-[4-[(3,4-dichlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIInChI=1S/C25H16Cl2N2O4/c26-20-10-9-17(12-21(20)27)29-25(33)15-7-5-14(6-8-15)24(32)23-19-4-2-1-3-18(19)16(13-28-23)11-22(30)31/h1-10,12-13H,11H2,(H,29,33)(H,30,31)
InChIKeyBVTIJQWBFZRWMH-UHFFFAOYSA-N
XLogP5.65
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.32
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoyl]isoquinolin-4-yl]acetic acid
CID 72737020
2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]acetic acid
CID 67008150
2-[1-[4-(naphthalene-1-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid
CID 72736517
2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]isoquinolin-4-yl]acetic acid
CID 46700947
N-(3,4-dichlorophenyl)-4-[(2-phenylacetyl)amino]benzamide
CID 17119394
N-(3,4-dichlorophenyl)-4-(2-phenylethoxy)benzamide
CID 4956327
N-(3,4-dichlorophenyl)-4-hydrazinylbenzamide
CID 62235810
4-(aminomethyl)-N-(3,4-dichlorophenyl)benzamide
CID 24699191
N-(3,4-dichlorophenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 28578298
1-N-benzyl-3-N-(3,4-dichlorophenyl)benzene-1,3-dicarboxamide
CID 109054182
4-(acetamidomethyl)-N-(3,4-dichlorophenyl)benzamide
CID 18194972
1-N,3-N-bis(3,4-dichlorophenyl)-5-phenylmethoxybenzene-1,3-dicarboxamide
CID 10303103

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[(3,4-dichlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[(3,4-dichlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid (CID 70681415) is 2-[1-[4-[(3,4-dichlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[(3,4-dichlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[(3,4-dichlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid is O=C(O)Cc1cnc(C(=O)c2ccc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[4-[(3,4-dichlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid?
The InChIKey is BVTIJQWBFZRWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2N2O4/c26-20-10-9-17(12-21(20)27)29-25(33)15-7-5-14(6-8-15)24(32)23-19-4-2-1-3-18(19)16(13-28-23)11-22(30)31/h1-10,12-13H,11H2,(H,29,33)(H,30,31).
What are the key properties of 2-[1-[4-[(3,4-dichlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid?
2-[1-[4-[(3,4-dichlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid has a molecular weight of 479.32 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[(3,4-dichlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 70681415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).