[(1R)-1-(2-chlorophenyl)ethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate

C22H22ClNO4 — CID 7399133

IUPAC[(1R)-1-(2-chlorophenyl)ethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
SMILESCc1noc(C)c1COc1ccc(CC(=O)O[C@H](C)c2ccccc2Cl)cc1
InChIInChI=1S/C22H22ClNO4/c1-14-20(16(3)28-24-14)13-26-18-10-8-17(9-11-18)12-22(25)27-15(2)19-6-4-5-7-21(19)23/h4-11,15H,12-13H2,1-3H3/t15-/m1/s1
InChIKeyPLQHRXLFJODEOQ-OAHLLOKOSA-N
MW399.87 g/mol
LogP5.37
Rot. Bonds7

About [(1R)-1-(2-chlorophenyl)ethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate

[(1R)-1-(2-chlorophenyl)ethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate (PubChem CID 7399133) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)ethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
PubChem CID7399133
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Name[(1R)-1-(2-chlorophenyl)ethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
SMILESCc1noc(C)c1COc1ccc(CC(=O)O[C@H](C)c2ccccc2Cl)cc1
InChIInChI=1S/C22H22ClNO4/c1-14-20(16(3)28-24-14)13-26-18-10-8-17(9-11-18)12-22(25)27-15(2)19-6-4-5-7-21(19)23/h4-11,15H,12-13H2,1-3H3/t15-/m1/s1
InChIKeyPLQHRXLFJODEOQ-OAHLLOKOSA-N
XLogP5.37
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.87
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R)-1-(2-chlorophenyl)ethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methoxy]phenyl]acetate
CID 58539432
ethyl 2-[4-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 58539711
1-(2-chlorophenyl)ethyl 2-[5-[4-(hydroxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]acetate
CID 58539401
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 26010113
2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 58539597
N-[(4-chlorophenyl)-(2-methylphenyl)methyl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetamide
CID 71493658
2-[4-[6-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]phenyl]acetic acid
CID 58539600
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]acetamide
CID 71493816
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 4876597
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 42978887
(2-amino-2-oxoethyl) 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 7771114
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 7771032

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate?
The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate (CID 7399133) is [(1R)-1-(2-chlorophenyl)ethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate is Cc1noc(C)c1COc1ccc(CC(=O)O[C@H](C)c2ccccc2Cl)cc1.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate?
The InChIKey is PLQHRXLFJODEOQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-14-20(16(3)28-24-14)13-26-18-10-8-17(9-11-18)12-22(25)27-15(2)19-6-4-5-7-21(19)23/h4-11,15H,12-13H2,1-3H3/t15-/m1/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate?
[(1R)-1-(2-chlorophenyl)ethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate has a molecular weight of 399.87 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)ethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate is sourced from PubChem (CID 7399133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).