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

C26H18Cl2N2O4 — CID 72737020

IUPAC2-[1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIInChI=1S/C26H18Cl2N2O4/c27-21-10-5-15(11-22(21)28)12-23(31)30-18-8-6-16(7-9-18)26(34)25-20-4-2-1-3-19(20)17(14-29-25)13-24(32)33/h1-11,14H,12-13H2,(H,30,31)(H,32,33)
InChIKeyVWQRLVYVNCTXBW-UHFFFAOYSA-N
MW493.35 g/mol
LogP5.58
Rot. Bonds7

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

2-[1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoyl]isoquinolin-4-yl]acetic acid (PubChem CID 72737020) has the molecular formula C26H18Cl2N2O4 and a molecular weight of 493.35 g/mol. Its IUPAC name is 2-[1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoyl]isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoyl]isoquinolin-4-yl]acetic acid
PubChem CID72737020
Molecular FormulaC26H18Cl2N2O4
Molecular Weight493.35 g/mol
Exact Mass492.06
IUPAC Name2-[1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoyl]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c2ccccc12
InChIInChI=1S/C26H18Cl2N2O4/c27-21-10-5-15(11-22(21)28)12-23(31)30-18-8-6-16(7-9-18)26(34)25-20-4-2-1-3-19(20)17(14-29-25)13-24(32)33/h1-11,14H,12-13H2,(H,30,31)(H,32,33)
InChIKeyVWQRLVYVNCTXBW-UHFFFAOYSA-N
XLogP5.58
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.35
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoyl]isoquinolin-4-yl]acetic acid with MolForge

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Related Compounds

2-[1-[4-[(3,4-dichlorophenyl)carbamoyl]benzoyl]isoquinolin-4-yl]acetic acid
CID 70681415
2-[1-[4-[(3,4-dichlorophenyl)sulfonylamino]benzoyl]isoquinolin-4-yl]acetic acid
CID 67008150
2-[1-[4-(naphthalene-2-carbonylamino)benzoyl]isoquinolin-4-yl]acetic acid
CID 70691973
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-(4-bromophenyl)-2-(3,4-dichlorophenyl)acetamide
CID 2598783
N-(3,4-dichlorophenyl)-4-[(2-phenylacetyl)amino]benzamide
CID 17119394
2-(3,4-dichlorophenyl)-N-naphthalen-2-ylacetamide
CID 7900527
4-[[2-(3,4-dichlorophenyl)acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 26522654
2-(3,4-dichlorophenyl)-N-(4-propan-2-ylphenyl)acetamide
CID 7957082
N-[4-(2-bromoethyl)phenyl]-2-(3,4-dichlorophenyl)acetamide
CID 114310214
5-[[2-(3,4-dichlorophenyl)acetyl]amino]pyridine-3-carboxylic acid
CID 63154381

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoyl]isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoyl]isoquinolin-4-yl]acetic acid (CID 72737020) is 2-[1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoyl]isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoyl]isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoyl]isoquinolin-4-yl]acetic acid is O=C(O)Cc1cnc(C(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoyl]isoquinolin-4-yl]acetic acid?
The InChIKey is VWQRLVYVNCTXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2N2O4/c27-21-10-5-15(11-22(21)28)12-23(31)30-18-8-6-16(7-9-18)26(34)25-20-4-2-1-3-19(20)17(14-29-25)13-24(32)33/h1-11,14H,12-13H2,(H,30,31)(H,32,33).
What are the key properties of 2-[1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoyl]isoquinolin-4-yl]acetic acid?
2-[1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoyl]isoquinolin-4-yl]acetic acid has a molecular weight of 493.35 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoyl]isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 72737020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).