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

C30H27Br2NO5 — CID 58539348

IUPACethyl 2-[4-[4-[4-[2-[(1R)-1-(3,5-dibromophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccc(-c3onc(C)c3CC(=O)O[C@H](C)c3cc(Br)cc(Br)c3)cc2)cc1
InChIInChI=1S/C30H27Br2NO5/c1-4-36-28(34)13-20-5-7-21(8-6-20)22-9-11-23(12-10-22)30-27(18(2)33-38-30)17-29(35)37-19(3)24-14-25(31)16-26(32)15-24/h5-12,14-16,19H,4,13,17H2,1-3H3/t19-/m1/s1
InChIKeyHSIBFZFRTDCAKL-LJQANCHMSA-N
MW641.36 g/mol
LogP7.79
Rot. Bonds9

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

ethyl 2-[4-[4-[4-[2-[(1R)-1-(3,5-dibromophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate (PubChem CID 58539348) has the molecular formula C30H27Br2NO5 and a molecular weight of 641.36 g/mol. Its IUPAC name is ethyl 2-[4-[4-[4-[2-[(1R)-1-(3,5-dibromophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[4-[2-[(1R)-1-(3,5-dibromophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
PubChem CID58539348
Molecular FormulaC30H27Br2NO5
Molecular Weight641.36 g/mol
Exact Mass639.03
IUPAC Nameethyl 2-[4-[4-[4-[2-[(1R)-1-(3,5-dibromophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccc(-c3onc(C)c3CC(=O)O[C@H](C)c3cc(Br)cc(Br)c3)cc2)cc1
InChIInChI=1S/C30H27Br2NO5/c1-4-36-28(34)13-20-5-7-21(8-6-20)22-9-11-23(12-10-22)30-27(18(2)33-38-30)17-29(35)37-19(3)24-14-25(31)16-26(32)15-24/h5-12,14-16,19H,4,13,17H2,1-3H3/t19-/m1/s1
InChIKeyHSIBFZFRTDCAKL-LJQANCHMSA-N
XLogP7.79
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.36
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 58539682
ethyl 2-[4-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 58539711
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
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
2-[4-[4-[3-methyl-4-[2-[1-(2-methylphenyl)ethoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 58539660
ethyl 2-[3-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 67350277
ethyl 2-[4-[5-[4-[2-[(1R)-1-(2-fluorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]phenyl]acetate
CID 58539391
1-(2-fluoro-4-methoxyphenyl)ethyl 2-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]acetate
CID 58539372
1-(2-chlorophenyl)ethyl 2-[5-[4-(hydroxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]acetate
CID 58539401
1-[[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 58539688
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
ethane;1-[4-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy](211C)ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid;1-[4-[4-[4-[2-[(3-methylphenyl)methoxy]-2-oxoethyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 159169049

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[4-[2-[(1R)-1-(3,5-dibromophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[4-[4-[2-[(1R)-1-(3,5-dibromophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate (CID 58539348) is ethyl 2-[4-[4-[4-[2-[(1R)-1-(3,5-dibromophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[4-[2-[(1R)-1-(3,5-dibromophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-[4-[2-[(1R)-1-(3,5-dibromophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate is CCOC(=O)Cc1ccc(-c2ccc(-c3onc(C)c3CC(=O)O[C@H](C)c3cc(Br)cc(Br)c3)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-[4-[2-[(1R)-1-(3,5-dibromophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The InChIKey is HSIBFZFRTDCAKL-LJQANCHMSA-N. The full InChI is InChI=1S/C30H27Br2NO5/c1-4-36-28(34)13-20-5-7-21(8-6-20)22-9-11-23(12-10-22)30-27(18(2)33-38-30)17-29(35)37-19(3)24-14-25(31)16-26(32)15-24/h5-12,14-16,19H,4,13,17H2,1-3H3/t19-/m1/s1.
What are the key properties of ethyl 2-[4-[4-[4-[2-[(1R)-1-(3,5-dibromophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
ethyl 2-[4-[4-[4-[2-[(1R)-1-(3,5-dibromophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate has a molecular weight of 641.36 g/mol, XLogP of 7.79, 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-(3,5-dibromophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate is sourced from PubChem (CID 58539348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).