2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C25H22ClFN2O4 — CID 66653642

IUPAC2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)NCc1ccccc1F
InChIInChI=1S/C25H22ClFN2O4/c26-18-9-10-22(33-15-23(30)31)20(13-18)24-19-7-3-1-5-16(19)11-12-29(24)25(32)28-14-17-6-2-4-8-21(17)27/h1-10,13,24H,11-12,14-15H2,(H,28,32)(H,30,31)
InChIKeyVNHBXEXXGLYBGL-UHFFFAOYSA-N
MW468.91 g/mol
LogP4.80
Rot. Bonds6

About 2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66653642) has the molecular formula C25H22ClFN2O4 and a molecular weight of 468.91 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID66653642
Molecular FormulaC25H22ClFN2O4
Molecular Weight468.91 g/mol
Exact Mass468.13
IUPAC Name2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)NCc1ccccc1F
InChIInChI=1S/C25H22ClFN2O4/c26-18-9-10-22(33-15-23(30)31)20(13-18)24-19-7-3-1-5-16(19)11-12-29(24)25(32)28-14-17-6-2-4-8-21(17)27/h1-10,13,24H,11-12,14-15H2,(H,28,32)(H,30,31)
InChIKeyVNHBXEXXGLYBGL-UHFFFAOYSA-N
XLogP4.80
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.91
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66653642) is 2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)NCc1ccccc1F.
What is the InChIKey of 2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is VNHBXEXXGLYBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O4/c26-18-9-10-22(33-15-23(30)31)20(13-18)24-19-7-3-1-5-16(19)11-12-29(24)25(32)28-14-17-6-2-4-8-21(17)27/h1-10,13,24H,11-12,14-15H2,(H,28,32)(H,30,31).
What are the key properties of 2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 468.91 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-[(2-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66653642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).