3-[2-[(3aS,5R,6R,7aR)-5-(4-chloro-2-methylphenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one

C24H27ClN2O4 — CID 175645349

IUPAC3-[2-[(3aS,5R,6R,7aR)-5-(4-chloro-2-methylphenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one
SMILESCc1cc(Cl)ccc1O[C@@H]1C[C@@H]2CN(CCn3c(=O)oc4ccccc43)C[C@@H]2C[C@H]1O
InChIInChI=1S/C24H27ClN2O4/c1-15-10-18(25)6-7-21(15)30-23-12-17-14-26(13-16(17)11-20(23)28)8-9-27-19-4-2-3-5-22(19)31-24(27)29/h2-7,10,16-17,20,23,28H,8-9,11-14H2,1H3/t16-,17+,20+,23+/m0/s1
InChIKeyLIZGIJYMHVCDIA-PYDOFHOQSA-N
MW442.94 g/mol
LogP3.71
Rot. Bonds5

About 3-[2-[(3aS,5R,6R,7aR)-5-(4-chloro-2-methylphenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one

3-[2-[(3aS,5R,6R,7aR)-5-(4-chloro-2-methylphenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 175645349) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is 3-[2-[(3aS,5R,6R,7aR)-5-(4-chloro-2-methylphenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[(3aS,5R,6R,7aR)-5-(4-chloro-2-methylphenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one
PubChem CID175645349
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name3-[2-[(3aS,5R,6R,7aR)-5-(4-chloro-2-methylphenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one
SMILESCc1cc(Cl)ccc1O[C@@H]1C[C@@H]2CN(CCn3c(=O)oc4ccccc43)C[C@@H]2C[C@H]1O
InChIInChI=1S/C24H27ClN2O4/c1-15-10-18(25)6-7-21(15)30-23-12-17-14-26(13-16(17)11-20(23)28)8-9-27-19-4-2-3-5-22(19)31-24(27)29/h2-7,10,16-17,20,23,28H,8-9,11-14H2,1H3/t16-,17+,20+,23+/m0/s1
InChIKeyLIZGIJYMHVCDIA-PYDOFHOQSA-N
XLogP3.71
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(3aS,5R,6R,7aR)-5-(4-chloro-2-methylphenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one
CID 77091507
3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 46574009
3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 34199927
3-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,3-benzoxazol-2-one
CID 102682271
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400342
3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 65448101
N-[5-chloro-2-(4-methylphenoxy)phenyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 16561188
3-[2-[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-1,3-benzoxazol-2-one;dihydrochloride
CID 171330239
(1S,5R)-9-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135109585
(2,3,5-trimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 32998121
(3aR,5R,6R,7aS)-2-[(3-chlorophenyl)methyl]-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172911221
3-[2-(4-chloro-3-methylphenoxy)ethyl]-1,3-benzoxazol-2-one
CID 33276536

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3aS,5R,6R,7aR)-5-(4-chloro-2-methylphenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[(3aS,5R,6R,7aR)-5-(4-chloro-2-methylphenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one (CID 175645349) is 3-[2-[(3aS,5R,6R,7aR)-5-(4-chloro-2-methylphenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[(3aS,5R,6R,7aR)-5-(4-chloro-2-methylphenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[(3aS,5R,6R,7aR)-5-(4-chloro-2-methylphenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one is Cc1cc(Cl)ccc1O[C@@H]1C[C@@H]2CN(CCn3c(=O)oc4ccccc43)C[C@@H]2C[C@H]1O.
What is the InChIKey of 3-[2-[(3aS,5R,6R,7aR)-5-(4-chloro-2-methylphenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is LIZGIJYMHVCDIA-PYDOFHOQSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-15-10-18(25)6-7-21(15)30-23-12-17-14-26(13-16(17)11-20(23)28)8-9-27-19-4-2-3-5-22(19)31-24(27)29/h2-7,10,16-17,20,23,28H,8-9,11-14H2,1H3/t16-,17+,20+,23+/m0/s1.
What are the key properties of 3-[2-[(3aS,5R,6R,7aR)-5-(4-chloro-2-methylphenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one?
3-[2-[(3aS,5R,6R,7aR)-5-(4-chloro-2-methylphenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 442.94 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3aS,5R,6R,7aR)-5-(4-chloro-2-methylphenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 175645349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).