ethyl 2-[4-[4-[4-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate

C32H32ClNO5 — CID 58539516

IUPACethyl 2-[4-[4-[4-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1ccc(-c2ccc(-c3onc(C)c3CC(=O)O[C@H](C)c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C32H32ClNO5/c1-6-37-31(36)32(4,5)25-17-15-23(16-18-25)22-11-13-24(14-12-22)30-27(20(2)34-39-30)19-29(35)38-21(3)26-9-7-8-10-28(26)33/h7-18,21H,6,19H2,1-5H3/t21-/m1/s1
InChIKeyLKPHDQHAOVXNSH-OAQYLSRUSA-N
MW546.06 g/mol
LogP7.66
Rot. Bonds9

About ethyl 2-[4-[4-[4-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate

ethyl 2-[4-[4-[4-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate (PubChem CID 58539516) has the molecular formula C32H32ClNO5 and a molecular weight of 546.06 g/mol. Its IUPAC name is ethyl 2-[4-[4-[4-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[4-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate
PubChem CID58539516
Molecular FormulaC32H32ClNO5
Molecular Weight546.06 g/mol
Exact Mass545.20
IUPAC Nameethyl 2-[4-[4-[4-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1ccc(-c2ccc(-c3onc(C)c3CC(=O)O[C@H](C)c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C32H32ClNO5/c1-6-37-31(36)32(4,5)25-17-15-23(16-18-25)22-11-13-24(14-12-22)30-27(20(2)34-39-30)19-29(35)38-21(3)26-9-7-8-10-28(26)33/h7-18,21H,6,19H2,1-5H3/t21-/m1/s1
InChIKeyLKPHDQHAOVXNSH-OAQYLSRUSA-N
XLogP7.66
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.06
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
ethyl 2-[2-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetate
CID 58539594
2-[2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 58539545
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
ethyl 2-[3-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methoxyphenyl]acetate
CID 58539662
1-(2-chlorophenyl)ethyl 2-[3-methyl-5-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,2-oxazol-4-yl]acetate
CID 58539480
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
2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]phenyl]acetic acid
CID 58539409
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
ethyl 2-[3-[3-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methoxyphenyl]acetate
CID 58539595
2-[4-[4-[3-methyl-4-[2-[1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 58539660

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[4-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[4-[4-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate (CID 58539516) is ethyl 2-[4-[4-[4-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[4-[4-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[4-[4-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1ccc(-c2ccc(-c3onc(C)c3CC(=O)O[C@H](C)c3ccccc3Cl)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-[4-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate?
The InChIKey is LKPHDQHAOVXNSH-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H32ClNO5/c1-6-37-31(36)32(4,5)25-17-15-23(16-18-25)22-11-13-24(14-12-22)30-27(20(2)34-39-30)19-29(35)38-21(3)26-9-7-8-10-28(26)33/h7-18,21H,6,19H2,1-5H3/t21-/m1/s1.
What are the key properties of ethyl 2-[4-[4-[4-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate?
ethyl 2-[4-[4-[4-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate has a molecular weight of 546.06 g/mol, XLogP of 7.66, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[4-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 58539516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).