2-[4-chloro-2-[(1S)-5,6-difluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

C25H20ClF2NO5 — CID 66653739

IUPAC2-[4-chloro-2-[(1S)-5,6-difluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccc(F)c(F)c2CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H20ClF2NO5/c26-16-6-9-21(33-14-22(30)31)19(12-16)24-18-7-8-20(27)23(28)17(18)10-11-29(24)25(32)34-13-15-4-2-1-3-5-15/h1-9,12,24H,10-11,13-14H2,(H,30,31)/t24-/m0/s1
InChIKeyVSAALQUVFHLEAL-DEOSSOPVSA-N
MW487.89 g/mol
LogP5.37
Rot. Bonds6

About 2-[4-chloro-2-[(1S)-5,6-difluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid

2-[4-chloro-2-[(1S)-5,6-difluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66653739) has the molecular formula C25H20ClF2NO5 and a molecular weight of 487.89 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1S)-5,6-difluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(1S)-5,6-difluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID66653739
Molecular FormulaC25H20ClF2NO5
Molecular Weight487.89 g/mol
Exact Mass487.10
IUPAC Name2-[4-chloro-2-[(1S)-5,6-difluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccc(F)c(F)c2CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H20ClF2NO5/c26-16-6-9-21(33-14-22(30)31)19(12-16)24-18-7-8-20(27)23(28)17(18)10-11-29(24)25(32)34-13-15-4-2-1-3-5-15/h1-9,12,24H,10-11,13-14H2,(H,30,31)/t24-/m0/s1
InChIKeyVSAALQUVFHLEAL-DEOSSOPVSA-N
XLogP5.37
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.89
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(1S)-5,6-difluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[(1S)-5,6-difluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66653739) is 2-[4-chloro-2-[(1S)-5,6-difluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[(1S)-5,6-difluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[(1S)-5,6-difluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1[C@@H]1c2ccc(F)c(F)c2CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-[4-chloro-2-[(1S)-5,6-difluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is VSAALQUVFHLEAL-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H20ClF2NO5/c26-16-6-9-21(33-14-22(30)31)19(12-16)24-18-7-8-20(27)23(28)17(18)10-11-29(24)25(32)34-13-15-4-2-1-3-5-15/h1-9,12,24H,10-11,13-14H2,(H,30,31)/t24-/m0/s1.
What are the key properties of 2-[4-chloro-2-[(1S)-5,6-difluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[(1S)-5,6-difluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 487.89 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(1S)-5,6-difluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66653739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).