2-[4-fluoro-2-[2-[3-(2-methylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C27H26FNO5 — CID 56599074

IUPAC2-[4-fluoro-2-[2-[3-(2-methylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCc1ccccc1OCCC(=O)N1CCc2ccccc2C1c1cc(F)ccc1OCC(=O)O
InChIInChI=1S/C27H26FNO5/c1-18-6-2-5-9-23(18)33-15-13-25(30)29-14-12-19-7-3-4-8-21(19)27(29)22-16-20(28)10-11-24(22)34-17-26(31)32/h2-11,16,27H,12-15,17H2,1H3,(H,31,32)
InChIKeyAXENDMQFGPEHNK-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.54
Rot. Bonds8

About 2-[4-fluoro-2-[2-[3-(2-methylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-fluoro-2-[2-[3-(2-methylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 56599074) has the molecular formula C27H26FNO5 and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[4-fluoro-2-[2-[3-(2-methylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-2-[2-[3-(2-methylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID56599074
Molecular FormulaC27H26FNO5
Molecular Weight463.51 g/mol
Exact Mass463.18
IUPAC Name2-[4-fluoro-2-[2-[3-(2-methylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCc1ccccc1OCCC(=O)N1CCc2ccccc2C1c1cc(F)ccc1OCC(=O)O
InChIInChI=1S/C27H26FNO5/c1-18-6-2-5-9-23(18)33-15-13-25(30)29-14-12-19-7-3-4-8-21(19)27(29)22-16-20(28)10-11-24(22)34-17-26(31)32/h2-11,16,27H,12-15,17H2,1H3,(H,31,32)
InChIKeyAXENDMQFGPEHNK-UHFFFAOYSA-N
XLogP4.54
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-[2-[3-(2-methylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-fluoro-2-[2-[3-(2-methylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 56599074) is 2-[4-fluoro-2-[2-[3-(2-methylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-fluoro-2-[2-[3-(2-methylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-fluoro-2-[2-[3-(2-methylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is Cc1ccccc1OCCC(=O)N1CCc2ccccc2C1c1cc(F)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-fluoro-2-[2-[3-(2-methylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is AXENDMQFGPEHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO5/c1-18-6-2-5-9-23(18)33-15-13-25(30)29-14-12-19-7-3-4-8-21(19)27(29)22-16-20(28)10-11-24(22)34-17-26(31)32/h2-11,16,27H,12-15,17H2,1H3,(H,31,32).
What are the key properties of 2-[4-fluoro-2-[2-[3-(2-methylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-fluoro-2-[2-[3-(2-methylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 463.51 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-[2-[3-(2-methylphenoxy)propanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 56599074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).