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

C19H17F2NO4 — CID 167781251

IUPAC2-[2-[2-(3,4-difluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)COc2ccc(F)c(F)c2)Cc2ccccc21
InChIInChI=1S/C19H17F2NO4/c20-16-6-5-14(8-17(16)21)26-11-18(23)22-9-12-3-1-2-4-15(12)13(10-22)7-19(24)25/h1-6,8,13H,7,9-11H2,(H,24,25)
InChIKeyRAYFBGLUFZOJFQ-UHFFFAOYSA-N
MW361.34 g/mol
LogP2.94
Rot. Bonds5

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

2-[2-[2-(3,4-difluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid (PubChem CID 167781251) has the molecular formula C19H17F2NO4 and a molecular weight of 361.34 g/mol. Its IUPAC name is 2-[2-[2-(3,4-difluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(3,4-difluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid
PubChem CID167781251
Molecular FormulaC19H17F2NO4
Molecular Weight361.34 g/mol
Exact Mass361.11
IUPAC Name2-[2-[2-(3,4-difluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)COc2ccc(F)c(F)c2)Cc2ccccc21
InChIInChI=1S/C19H17F2NO4/c20-16-6-5-14(8-17(16)21)26-11-18(23)22-9-12-3-1-2-4-15(12)13(10-22)7-19(24)25/h1-6,8,13H,7,9-11H2,(H,24,25)
InChIKeyRAYFBGLUFZOJFQ-UHFFFAOYSA-N
XLogP2.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3,4-difluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[2-[2-(3,4-difluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid (CID 167781251) is 2-[2-[2-(3,4-difluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-(3,4-difluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[2-(3,4-difluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid is O=C(O)CC1CN(C(=O)COc2ccc(F)c(F)c2)Cc2ccccc21.
What is the InChIKey of 2-[2-[2-(3,4-difluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid?
The InChIKey is RAYFBGLUFZOJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO4/c20-16-6-5-14(8-17(16)21)26-11-18(23)22-9-12-3-1-2-4-15(12)13(10-22)7-19(24)25/h1-6,8,13H,7,9-11H2,(H,24,25).
What are the key properties of 2-[2-[2-(3,4-difluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid?
2-[2-[2-(3,4-difluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid has a molecular weight of 361.34 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3,4-difluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 167781251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).