2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]isoquinolin-4-yl]acetic acid

C26H21ClN2O4 — CID 46701944

IUPAC2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(Oc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c2ccccc12
InChIInChI=1S/C26H21ClN2O4/c27-20-9-5-17(6-10-20)13-14-28-25(32)18-7-11-21(12-8-18)33-26-23-4-2-1-3-22(23)19(16-29-26)15-24(30)31/h1-12,16H,13-15H2,(H,28,32)(H,30,31)
InChIKeyPYFLIZUKGPOBSN-UHFFFAOYSA-N
MW460.92 g/mol
LogP5.28
Rot. Bonds8

About 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]isoquinolin-4-yl]acetic acid

2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]isoquinolin-4-yl]acetic acid (PubChem CID 46701944) has the molecular formula C26H21ClN2O4 and a molecular weight of 460.92 g/mol. Its IUPAC name is 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]isoquinolin-4-yl]acetic acid
PubChem CID46701944
Molecular FormulaC26H21ClN2O4
Molecular Weight460.92 g/mol
Exact Mass460.12
IUPAC Name2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]isoquinolin-4-yl]acetic acid
SMILESO=C(O)Cc1cnc(Oc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c2ccccc12
InChIInChI=1S/C26H21ClN2O4/c27-20-9-5-17(6-10-20)13-14-28-25(32)18-7-11-21(12-8-18)33-26-23-4-2-1-3-22(23)19(16-29-26)15-24(30)31/h1-12,16H,13-15H2,(H,28,32)(H,30,31)
InChIKeyPYFLIZUKGPOBSN-UHFFFAOYSA-N
XLogP5.28
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.92
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]methyl]isoquinolin-4-yl]butanoic acid
CID 56592491
2-[4-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]-3-[(pyridin-3-ylmethylamino)methyl]phenyl]acetic acid
CID 69088253
N-[2-[(4-chlorobenzoyl)amino]ethyl]-6-phenoxypyridine-3-carboxamide
CID 78888100
2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]propanoic acid
CID 68745701
6-[2-(4-chlorophenyl)ethylamino]-N-(2-phenylethyl)pyridine-3-carboxamide
CID 109158292
N-[2-(4-chlorophenyl)ethyl]-4-(isoquinolin-1-ylmethyl)benzamide
CID 174692750
N-[2-(4-chlorophenyl)ethyl]-4-(difluoromethoxy)benzamide
CID 27646459
4-[2-(benzylamino)pyrimidin-5-yl]-N-[2-(4-chlorophenyl)ethyl]benzamide
CID 53108683
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
N-[2-(4-chlorophenyl)ethyl]-4-fluorobenzamide
CID 737426
methyl 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-3-methylphenyl]methyl]isoquinolin-4-yl]acetate
CID 123398488
N'-[2-(4-chlorophenyl)acetyl]-4-phenoxybenzohydrazide
CID 31727117

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]isoquinolin-4-yl]acetic acid (CID 46701944) is 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]isoquinolin-4-yl]acetic acid is O=C(O)Cc1cnc(Oc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)c2ccccc12.
What is the InChIKey of 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]isoquinolin-4-yl]acetic acid?
The InChIKey is PYFLIZUKGPOBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O4/c27-20-9-5-17(6-10-20)13-14-28-25(32)18-7-11-21(12-8-18)33-26-23-4-2-1-3-22(23)19(16-29-26)15-24(30)31/h1-12,16H,13-15H2,(H,28,32)(H,30,31).
What are the key properties of 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]isoquinolin-4-yl]acetic acid?
2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]isoquinolin-4-yl]acetic acid has a molecular weight of 460.92 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 46701944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).