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

C28H23ClF3NO4 — CID 118387455

IUPAC2-[4-chloro-2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)C1CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H23ClF3NO4/c29-19-9-10-24(37-15-25(34)35)23(13-19)26-20-4-2-1-3-16(20)11-12-33(26)27(36)22-14-21(22)17-5-7-18(8-6-17)28(30,31)32/h1-10,13,21-22,26H,11-12,14-15H2,(H,34,35)
InChIKeyYOZYGXLNIZYTGQ-UHFFFAOYSA-N
MW529.94 g/mol
LogP6.10
Rot. Bonds6

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

2-[4-chloro-2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 118387455) has the molecular formula C28H23ClF3NO4 and a molecular weight of 529.94 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID118387455
Molecular FormulaC28H23ClF3NO4
Molecular Weight529.94 g/mol
Exact Mass529.13
IUPAC Name2-[4-chloro-2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)C1CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H23ClF3NO4/c29-19-9-10-24(37-15-25(34)35)23(13-19)26-20-4-2-1-3-16(20)11-12-33(26)27(36)22-14-21(22)17-5-7-18(8-6-17)28(30,31)32/h1-10,13,21-22,26H,11-12,14-15H2,(H,34,35)
InChIKeyYOZYGXLNIZYTGQ-UHFFFAOYSA-N
XLogP6.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.94
LogP ≤ 56.10
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-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 118387455) is 2-[4-chloro-2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2ccccc2CCN1C(=O)C1CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-chloro-2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is YOZYGXLNIZYTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3NO4/c29-19-9-10-24(37-15-25(34)35)23(13-19)26-20-4-2-1-3-16(20)11-12-33(26)27(36)22-14-21(22)17-5-7-18(8-6-17)28(30,31)32/h1-10,13,21-22,26H,11-12,14-15H2,(H,34,35).
What are the key properties of 2-[4-chloro-2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 529.94 g/mol, XLogP of 6.10, 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-[2-[2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 118387455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).