2-[(2R)-4-[3,4-di(propan-2-yloxy)phenyl]butan-2-yl]-5-fluoro-1,3-dihydroisoindole;hydrochloride

C24H33ClFNO2 — CID 162308369

IUPAC2-[(2R)-4-[3,4-di(propan-2-yloxy)phenyl]butan-2-yl]-5-fluoro-1,3-dihydroisoindole;hydrochloride
SMILESCC(C)Oc1ccc(CC[C@@H](C)N2Cc3ccc(F)cc3C2)cc1OC(C)C.Cl
InChIInChI=1S/C24H32FNO2.ClH/c1-16(2)27-23-11-8-19(12-24(23)28-17(3)4)7-6-18(5)26-14-20-9-10-22(25)13-21(20)15-26;/h8-13,16-18H,6-7,14-15H2,1-5H3;1H/t18-;/m1./s1
InChIKeyVYXBWMXVQDNSCC-GMUIIQOCSA-N
MW421.98 g/mol
LogP6.16
Rot. Bonds8

About 2-[(2R)-4-[3,4-di(propan-2-yloxy)phenyl]butan-2-yl]-5-fluoro-1,3-dihydroisoindole;hydrochloride

2-[(2R)-4-[3,4-di(propan-2-yloxy)phenyl]butan-2-yl]-5-fluoro-1,3-dihydroisoindole;hydrochloride (PubChem CID 162308369) has the molecular formula C24H33ClFNO2 and a molecular weight of 421.98 g/mol. Its IUPAC name is 2-[(2R)-4-[3,4-di(propan-2-yloxy)phenyl]butan-2-yl]-5-fluoro-1,3-dihydroisoindole;hydrochloride.

Molecular Properties

Compound Name2-[(2R)-4-[3,4-di(propan-2-yloxy)phenyl]butan-2-yl]-5-fluoro-1,3-dihydroisoindole;hydrochloride
PubChem CID162308369
Molecular FormulaC24H33ClFNO2
Molecular Weight421.98 g/mol
Exact Mass421.22
IUPAC Name2-[(2R)-4-[3,4-di(propan-2-yloxy)phenyl]butan-2-yl]-5-fluoro-1,3-dihydroisoindole;hydrochloride
SMILESCC(C)Oc1ccc(CC[C@@H](C)N2Cc3ccc(F)cc3C2)cc1OC(C)C.Cl
InChIInChI=1S/C24H32FNO2.ClH/c1-16(2)27-23-11-8-19(12-24(23)28-17(3)4)7-6-18(5)26-14-20-9-10-22(25)13-21(20)15-26;/h8-13,16-18H,6-7,14-15H2,1-5H3;1H/t18-;/m1./s1
InChIKeyVYXBWMXVQDNSCC-GMUIIQOCSA-N
XLogP6.16
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.98
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[3,4-di(propan-2-yloxy)phenyl]butan-2-yl]-5-fluoro-1,3-dihydroisoindole;hydrochloride?
The IUPAC name of 2-[(2R)-4-[3,4-di(propan-2-yloxy)phenyl]butan-2-yl]-5-fluoro-1,3-dihydroisoindole;hydrochloride (CID 162308369) is 2-[(2R)-4-[3,4-di(propan-2-yloxy)phenyl]butan-2-yl]-5-fluoro-1,3-dihydroisoindole;hydrochloride.
What is the SMILES notation for 2-[(2R)-4-[3,4-di(propan-2-yloxy)phenyl]butan-2-yl]-5-fluoro-1,3-dihydroisoindole;hydrochloride?
The canonical SMILES for 2-[(2R)-4-[3,4-di(propan-2-yloxy)phenyl]butan-2-yl]-5-fluoro-1,3-dihydroisoindole;hydrochloride is CC(C)Oc1ccc(CC[C@@H](C)N2Cc3ccc(F)cc3C2)cc1OC(C)C.Cl.
What is the InChIKey of 2-[(2R)-4-[3,4-di(propan-2-yloxy)phenyl]butan-2-yl]-5-fluoro-1,3-dihydroisoindole;hydrochloride?
The InChIKey is VYXBWMXVQDNSCC-GMUIIQOCSA-N. The full InChI is InChI=1S/C24H32FNO2.ClH/c1-16(2)27-23-11-8-19(12-24(23)28-17(3)4)7-6-18(5)26-14-20-9-10-22(25)13-21(20)15-26;/h8-13,16-18H,6-7,14-15H2,1-5H3;1H/t18-;/m1./s1.
What are the key properties of 2-[(2R)-4-[3,4-di(propan-2-yloxy)phenyl]butan-2-yl]-5-fluoro-1,3-dihydroisoindole;hydrochloride?
2-[(2R)-4-[3,4-di(propan-2-yloxy)phenyl]butan-2-yl]-5-fluoro-1,3-dihydroisoindole;hydrochloride has a molecular weight of 421.98 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[3,4-di(propan-2-yloxy)phenyl]butan-2-yl]-5-fluoro-1,3-dihydroisoindole;hydrochloride is sourced from PubChem (CID 162308369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).