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

C27H25ClFNO4 — CID 66653668

IUPAC2-[4-chloro-2-[2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)CCCc1ccccc1F
InChIInChI=1S/C27H25ClFNO4/c28-20-12-13-24(34-17-26(32)33)22(16-20)27-21-9-3-1-6-18(21)14-15-30(27)25(31)11-5-8-19-7-2-4-10-23(19)29/h1-4,6-7,9-10,12-13,16,27H,5,8,11,14-15,17H2,(H,32,33)
InChIKeyZLQHBTFTXNMCIU-UHFFFAOYSA-N
MW481.95 g/mol
LogP5.44
Rot. Bonds8

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

2-[4-chloro-2-[2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66653668) has the molecular formula C27H25ClFNO4 and a molecular weight of 481.95 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID66653668
Molecular FormulaC27H25ClFNO4
Molecular Weight481.95 g/mol
Exact Mass481.15
IUPAC Name2-[4-chloro-2-[2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)CCCc1ccccc1F
InChIInChI=1S/C27H25ClFNO4/c28-20-12-13-24(34-17-26(32)33)22(16-20)27-21-9-3-1-6-18(21)14-15-30(27)25(31)11-5-8-19-7-2-4-10-23(19)29/h1-4,6-7,9-10,12-13,16,27H,5,8,11,14-15,17H2,(H,32,33)
InChIKeyZLQHBTFTXNMCIU-UHFFFAOYSA-N
XLogP5.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.95
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66653668) is 2-[4-chloro-2-[2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)CCCc1ccccc1F.
What is the InChIKey of 2-[4-chloro-2-[2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is ZLQHBTFTXNMCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFNO4/c28-20-12-13-24(34-17-26(32)33)22(16-20)27-21-9-3-1-6-18(21)14-15-30(27)25(31)11-5-8-19-7-2-4-10-23(19)29/h1-4,6-7,9-10,12-13,16,27H,5,8,11,14-15,17H2,(H,32,33).
What are the key properties of 2-[4-chloro-2-[2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 481.95 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-[4-(2-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66653668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).