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

C27H25ClFNO4 — CID 56598677

IUPAC2-[4-chloro-2-[2-[4-(3-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)CCCc1cccc(F)c1
InChIInChI=1S/C27H25ClFNO4/c28-20-11-12-24(34-17-26(32)33)23(16-20)27-22-9-2-1-7-19(22)13-14-30(27)25(31)10-4-6-18-5-3-8-21(29)15-18/h1-3,5,7-9,11-12,15-16,27H,4,6,10,13-14,17H2,(H,32,33)
InChIKeyCJVJDEYSBKFURE-UHFFFAOYSA-N
MW481.95 g/mol
LogP5.44
Rot. Bonds8

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

2-[4-chloro-2-[2-[4-(3-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 56598677) has the molecular formula C27H25ClFNO4 and a molecular weight of 481.95 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[4-(3-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[4-(3-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID56598677
Molecular FormulaC27H25ClFNO4
Molecular Weight481.95 g/mol
Exact Mass481.15
IUPAC Name2-[4-chloro-2-[2-[4-(3-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)CCCc1cccc(F)c1
InChIInChI=1S/C27H25ClFNO4/c28-20-11-12-24(34-17-26(32)33)23(16-20)27-22-9-2-1-7-19(22)13-14-30(27)25(31)10-4-6-18-5-3-8-21(29)15-18/h1-3,5,7-9,11-12,15-16,27H,4,6,10,13-14,17H2,(H,32,33)
InChIKeyCJVJDEYSBKFURE-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-(3-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[4-(3-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 56598677) is 2-[4-chloro-2-[2-[4-(3-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[4-(3-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[4-(3-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)CCCc1cccc(F)c1.
What is the InChIKey of 2-[4-chloro-2-[2-[4-(3-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is CJVJDEYSBKFURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFNO4/c28-20-11-12-24(34-17-26(32)33)23(16-20)27-22-9-2-1-7-19(22)13-14-30(27)25(31)10-4-6-18-5-3-8-21(29)15-18/h1-3,5,7-9,11-12,15-16,27H,4,6,10,13-14,17H2,(H,32,33).
What are the key properties of 2-[4-chloro-2-[2-[4-(3-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[4-(3-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-(3-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 56598677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).