2-[4-chloro-2-[6-fluoro-2-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C28H22ClF4NO4 — CID 66656399

IUPAC2-[4-chloro-2-[6-fluoro-2-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccc(F)cc2CCN1C(=O)C1CC1c1ccccc1C(F)(F)F
InChIInChI=1S/C28H22ClF4NO4/c29-16-5-8-24(38-14-25(35)36)22(12-16)26-18-7-6-17(30)11-15(18)9-10-34(26)27(37)21-13-20(21)19-3-1-2-4-23(19)28(31,32)33/h1-8,11-12,20-21,26H,9-10,13-14H2,(H,35,36)
InChIKeyMKLFGUWFXPYWTM-UHFFFAOYSA-N
MW547.93 g/mol
LogP6.24
Rot. Bonds6

About 2-[4-chloro-2-[6-fluoro-2-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[6-fluoro-2-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66656399) has the molecular formula C28H22ClF4NO4 and a molecular weight of 547.93 g/mol. Its IUPAC name is 2-[4-chloro-2-[6-fluoro-2-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[6-fluoro-2-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID66656399
Molecular FormulaC28H22ClF4NO4
Molecular Weight547.93 g/mol
Exact Mass547.12
IUPAC Name2-[4-chloro-2-[6-fluoro-2-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccc(F)cc2CCN1C(=O)C1CC1c1ccccc1C(F)(F)F
InChIInChI=1S/C28H22ClF4NO4/c29-16-5-8-24(38-14-25(35)36)22(12-16)26-18-7-6-17(30)11-15(18)9-10-34(26)27(37)21-13-20(21)19-3-1-2-4-23(19)28(31,32)33/h1-8,11-12,20-21,26H,9-10,13-14H2,(H,35,36)
InChIKeyMKLFGUWFXPYWTM-UHFFFAOYSA-N
XLogP6.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.93
LogP ≤ 56.24
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-[6-fluoro-2-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[6-fluoro-2-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66656399) is 2-[4-chloro-2-[6-fluoro-2-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[6-fluoro-2-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[6-fluoro-2-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2ccc(F)cc2CCN1C(=O)C1CC1c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-chloro-2-[6-fluoro-2-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is MKLFGUWFXPYWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF4NO4/c29-16-5-8-24(38-14-25(35)36)22(12-16)26-18-7-6-17(30)11-15(18)9-10-34(26)27(37)21-13-20(21)19-3-1-2-4-23(19)28(31,32)33/h1-8,11-12,20-21,26H,9-10,13-14H2,(H,35,36).
What are the key properties of 2-[4-chloro-2-[6-fluoro-2-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[6-fluoro-2-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 547.93 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[6-fluoro-2-[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66656399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).