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

C27H22Cl2FNO4 — CID 66656224

IUPAC2-[4-chloro-2-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccc(F)cc2CCN1C(=O)[C@@H]1C[C@H]1c1ccccc1Cl
InChIInChI=1S/C27H22Cl2FNO4/c28-16-5-8-24(35-14-25(32)33)22(12-16)26-18-7-6-17(30)11-15(18)9-10-31(26)27(34)21-13-20(21)19-3-1-2-4-23(19)29/h1-8,11-12,20-21,26H,9-10,13-14H2,(H,32,33)/t20-,21+,26?/m0/s1
InChIKeyFICUFBZMYCAUNE-IEDSLXKASA-N
MW514.38 g/mol
LogP5.87
Rot. Bonds6

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

2-[4-chloro-2-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66656224) has the molecular formula C27H22Cl2FNO4 and a molecular weight of 514.38 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID66656224
Molecular FormulaC27H22Cl2FNO4
Molecular Weight514.38 g/mol
Exact Mass513.09
IUPAC Name2-[4-chloro-2-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2ccc(F)cc2CCN1C(=O)[C@@H]1C[C@H]1c1ccccc1Cl
InChIInChI=1S/C27H22Cl2FNO4/c28-16-5-8-24(35-14-25(32)33)22(12-16)26-18-7-6-17(30)11-15(18)9-10-31(26)27(34)21-13-20(21)19-3-1-2-4-23(19)29/h1-8,11-12,20-21,26H,9-10,13-14H2,(H,32,33)/t20-,21+,26?/m0/s1
InChIKeyFICUFBZMYCAUNE-IEDSLXKASA-N
XLogP5.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.38
LogP ≤ 55.87
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-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66656224) is 2-[4-chloro-2-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2ccc(F)cc2CCN1C(=O)[C@@H]1C[C@H]1c1ccccc1Cl.
What is the InChIKey of 2-[4-chloro-2-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is FICUFBZMYCAUNE-IEDSLXKASA-N. The full InChI is InChI=1S/C27H22Cl2FNO4/c28-16-5-8-24(35-14-25(32)33)22(12-16)26-18-7-6-17(30)11-15(18)9-10-31(26)27(34)21-13-20(21)19-3-1-2-4-23(19)29/h1-8,11-12,20-21,26H,9-10,13-14H2,(H,32,33)/t20-,21+,26?/m0/s1.
What are the key properties of 2-[4-chloro-2-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 514.38 g/mol, XLogP of 5.87, 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-[(1R,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-6-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66656224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).