2-[2-[2-[2-[(3-chlorophenyl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid

C26H23ClFNO5 — CID 56597153

IUPAC2-[2-[2-[2-[(3-chlorophenyl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(F)cc1C1c2ccccc2CCN1C(=O)COCc1cccc(Cl)c1
InChIInChI=1S/C26H23ClFNO5/c27-19-6-3-4-17(12-19)14-33-15-24(30)29-11-10-18-5-1-2-7-21(18)26(29)22-13-20(28)8-9-23(22)34-16-25(31)32/h1-9,12-13,26H,10-11,14-16H2,(H,31,32)
InChIKeyAEAGWRCIVHXCTG-UHFFFAOYSA-N
MW483.92 g/mol
LogP4.63
Rot. Bonds8

About 2-[2-[2-[2-[(3-chlorophenyl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid

2-[2-[2-[2-[(3-chlorophenyl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid (PubChem CID 56597153) has the molecular formula C26H23ClFNO5 and a molecular weight of 483.92 g/mol. Its IUPAC name is 2-[2-[2-[2-[(3-chlorophenyl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[(3-chlorophenyl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid
PubChem CID56597153
Molecular FormulaC26H23ClFNO5
Molecular Weight483.92 g/mol
Exact Mass483.12
IUPAC Name2-[2-[2-[2-[(3-chlorophenyl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(F)cc1C1c2ccccc2CCN1C(=O)COCc1cccc(Cl)c1
InChIInChI=1S/C26H23ClFNO5/c27-19-6-3-4-17(12-19)14-33-15-24(30)29-11-10-18-5-1-2-7-21(18)26(29)22-13-20(28)8-9-23(22)34-16-25(31)32/h1-9,12-13,26H,10-11,14-16H2,(H,31,32)
InChIKeyAEAGWRCIVHXCTG-UHFFFAOYSA-N
XLogP4.63
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.92
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[(3-chlorophenyl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid?
The IUPAC name of 2-[2-[2-[2-[(3-chlorophenyl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid (CID 56597153) is 2-[2-[2-[2-[(3-chlorophenyl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[(3-chlorophenyl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[(3-chlorophenyl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid is O=C(O)COc1ccc(F)cc1C1c2ccccc2CCN1C(=O)COCc1cccc(Cl)c1.
What is the InChIKey of 2-[2-[2-[2-[(3-chlorophenyl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid?
The InChIKey is AEAGWRCIVHXCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFNO5/c27-19-6-3-4-17(12-19)14-33-15-24(30)29-11-10-18-5-1-2-7-21(18)26(29)22-13-20(28)8-9-23(22)34-16-25(31)32/h1-9,12-13,26H,10-11,14-16H2,(H,31,32).
What are the key properties of 2-[2-[2-[2-[(3-chlorophenyl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid?
2-[2-[2-[2-[(3-chlorophenyl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid has a molecular weight of 483.92 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[(3-chlorophenyl)methoxy]acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid is sourced from PubChem (CID 56597153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).