methyl 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methoxy]phenyl]acetate

C30H28ClNO6 — CID 58539432

IUPACmethyl 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCc2ccc(-c3onc(C)c3CC(=O)OC(C)c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C30H28ClNO6/c1-19-26(17-29(34)37-20(2)25-6-4-5-7-27(25)31)30(38-32-19)23-12-8-22(9-13-23)18-36-24-14-10-21(11-15-24)16-28(33)35-3/h4-15,20H,16-18H2,1-3H3
InChIKeyUZLCZQJGFYQGJY-UHFFFAOYSA-N
MW534.01 g/mol
LogP6.44
Rot. Bonds10

About methyl 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methoxy]phenyl]acetate

methyl 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methoxy]phenyl]acetate (PubChem CID 58539432) has the molecular formula C30H28ClNO6 and a molecular weight of 534.01 g/mol. Its IUPAC name is methyl 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methoxy]phenyl]acetate
PubChem CID58539432
Molecular FormulaC30H28ClNO6
Molecular Weight534.01 g/mol
Exact Mass533.16
IUPAC Namemethyl 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCc2ccc(-c3onc(C)c3CC(=O)OC(C)c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C30H28ClNO6/c1-19-26(17-29(34)37-20(2)25-6-4-5-7-27(25)31)30(38-32-19)23-12-8-22(9-13-23)18-36-24-14-10-21(11-15-24)16-28(33)35-3/h4-15,20H,16-18H2,1-3H3
InChIKeyUZLCZQJGFYQGJY-UHFFFAOYSA-N
XLogP6.44
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.01
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methoxy]phenyl]acetate with MolForge

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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
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
[(1R)-1-(2-chlorophenyl)ethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 7399133
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
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
2-[2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 58539545
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-[4-[4-[4-[2-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate
CID 58539516

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methoxy]phenyl]acetate?
The IUPAC name of 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) is methyl 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methoxy]phenyl]acetate is COC(=O)Cc1ccc(OCc2ccc(-c3onc(C)c3CC(=O)OC(C)c3ccccc3Cl)cc2)cc1.
What is the InChIKey of methyl 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methoxy]phenyl]acetate?
The InChIKey is UZLCZQJGFYQGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClNO6/c1-19-26(17-29(34)37-20(2)25-6-4-5-7-27(25)31)30(38-32-19)23-12-8-22(9-13-23)18-36-24-14-10-21(11-15-24)16-28(33)35-3/h4-15,20H,16-18H2,1-3H3.
What are the key properties of methyl 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methoxy]phenyl]acetate?
methyl 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methoxy]phenyl]acetate has a molecular weight of 534.01 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methoxy]phenyl]acetate is sourced from PubChem (CID 58539432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).