2-[2-(5-chloro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid

C25H21ClFNO5 — CID 56597700

IUPAC2-[2-(5-chloro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(F)cc1C1c2cccc(Cl)c2CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H21ClFNO5/c26-21-8-4-7-19-18(21)11-12-28(25(31)33-14-16-5-2-1-3-6-16)24(19)20-13-17(27)9-10-22(20)32-15-23(29)30/h1-10,13,24H,11-12,14-15H2,(H,29,30)
InChIKeyUEJPCMLSZDKXTA-UHFFFAOYSA-N
MW469.90 g/mol
LogP5.23
Rot. Bonds6

About 2-[2-(5-chloro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid

2-[2-(5-chloro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid (PubChem CID 56597700) has the molecular formula C25H21ClFNO5 and a molecular weight of 469.90 g/mol. Its IUPAC name is 2-[2-(5-chloro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(5-chloro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid
PubChem CID56597700
Molecular FormulaC25H21ClFNO5
Molecular Weight469.90 g/mol
Exact Mass469.11
IUPAC Name2-[2-(5-chloro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(F)cc1C1c2cccc(Cl)c2CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H21ClFNO5/c26-21-8-4-7-19-18(21)11-12-28(25(31)33-14-16-5-2-1-3-6-16)24(19)20-13-17(27)9-10-22(20)32-15-23(29)30/h1-10,13,24H,11-12,14-15H2,(H,29,30)
InChIKeyUEJPCMLSZDKXTA-UHFFFAOYSA-N
XLogP5.23
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.90
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid?
The IUPAC name of 2-[2-(5-chloro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid (CID 56597700) is 2-[2-(5-chloro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-(5-chloro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[2-(5-chloro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid is O=C(O)COc1ccc(F)cc1C1c2cccc(Cl)c2CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-[2-(5-chloro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid?
The InChIKey is UEJPCMLSZDKXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO5/c26-21-8-4-7-19-18(21)11-12-28(25(31)33-14-16-5-2-1-3-6-16)24(19)20-13-17(27)9-10-22(20)32-15-23(29)30/h1-10,13,24H,11-12,14-15H2,(H,29,30).
What are the key properties of 2-[2-(5-chloro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid?
2-[2-(5-chloro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid has a molecular weight of 469.90 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid is sourced from PubChem (CID 56597700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).