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

C28H24ClF2N3O5 — CID 66654485

IUPAC2-[4-chloro-2-[(1S)-5,6-difluoro-2-[2-(2-methylbenzimidazol-1-yl)ethoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCc1nc2ccccc2n1CCOC(=O)N1CCc2c(ccc(F)c2F)[C@H]1c1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C28H24ClF2N3O5/c1-16-32-22-4-2-3-5-23(22)33(16)12-13-38-28(37)34-11-10-18-19(7-8-21(30)26(18)31)27(34)20-14-17(29)6-9-24(20)39-15-25(35)36/h2-9,14,27H,10-13,15H2,1H3,(H,35,36)/t27-/m0/s1
InChIKeySXTNZCBMNWMROR-MHZLTWQESA-N
MW555.97 g/mol
LogP5.52
Rot. Bonds7

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

2-[4-chloro-2-[(1S)-5,6-difluoro-2-[2-(2-methylbenzimidazol-1-yl)ethoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (PubChem CID 66654485) has the molecular formula C28H24ClF2N3O5 and a molecular weight of 555.97 g/mol. Its IUPAC name is 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[2-(2-methylbenzimidazol-1-yl)ethoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(1S)-5,6-difluoro-2-[2-(2-methylbenzimidazol-1-yl)ethoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
PubChem CID66654485
Molecular FormulaC28H24ClF2N3O5
Molecular Weight555.97 g/mol
Exact Mass555.14
IUPAC Name2-[4-chloro-2-[(1S)-5,6-difluoro-2-[2-(2-methylbenzimidazol-1-yl)ethoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
SMILESCc1nc2ccccc2n1CCOC(=O)N1CCc2c(ccc(F)c2F)[C@H]1c1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C28H24ClF2N3O5/c1-16-32-22-4-2-3-5-23(22)33(16)12-13-38-28(37)34-11-10-18-19(7-8-21(30)26(18)31)27(34)20-14-17(29)6-9-24(20)39-15-25(35)36/h2-9,14,27H,10-13,15H2,1H3,(H,35,36)/t27-/m0/s1
InChIKeySXTNZCBMNWMROR-MHZLTWQESA-N
XLogP5.52
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.97
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[2-(2-methylbenzimidazol-1-yl)ethoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[2-(2-methylbenzimidazol-1-yl)ethoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[2-(2-methylbenzimidazol-1-yl)ethoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid (CID 66654485) is 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[2-(2-methylbenzimidazol-1-yl)ethoxycarbonyl]-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-[2-(2-methylbenzimidazol-1-yl)ethoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[2-(2-methylbenzimidazol-1-yl)ethoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is Cc1nc2ccccc2n1CCOC(=O)N1CCc2c(ccc(F)c2F)[C@H]1c1cc(Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[2-(2-methylbenzimidazol-1-yl)ethoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
The InChIKey is SXTNZCBMNWMROR-MHZLTWQESA-N. The full InChI is InChI=1S/C28H24ClF2N3O5/c1-16-32-22-4-2-3-5-23(22)33(16)12-13-38-28(37)34-11-10-18-19(7-8-21(30)26(18)31)27(34)20-14-17(29)6-9-24(20)39-15-25(35)36/h2-9,14,27H,10-13,15H2,1H3,(H,35,36)/t27-/m0/s1.
What are the key properties of 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[2-(2-methylbenzimidazol-1-yl)ethoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid?
2-[4-chloro-2-[(1S)-5,6-difluoro-2-[2-(2-methylbenzimidazol-1-yl)ethoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid has a molecular weight of 555.97 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(1S)-5,6-difluoro-2-[2-(2-methylbenzimidazol-1-yl)ethoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 66654485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).