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

C31H30ClNO6 — CID 58539662

IUPACethyl 2-[3-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(-c3onc(C)c3CC(=O)OC(C)c3ccccc3Cl)cc2)c1
InChIInChI=1S/C31H30ClNO6/c1-5-37-29(34)17-21-10-15-28(36-4)26(16-21)22-11-13-23(14-12-22)31-25(19(2)33-39-31)18-30(35)38-20(3)24-8-6-7-9-27(24)32/h6-16,20H,5,17-18H2,1-4H3
InChIKeyIWLMFUCCQJGIEP-UHFFFAOYSA-N
MW548.04 g/mol
LogP6.93
Rot. Bonds10

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

ethyl 2-[3-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methoxyphenyl]acetate (PubChem CID 58539662) has the molecular formula C31H30ClNO6 and a molecular weight of 548.04 g/mol. Its IUPAC name is ethyl 2-[3-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methoxyphenyl]acetate
PubChem CID58539662
Molecular FormulaC31H30ClNO6
Molecular Weight548.04 g/mol
Exact Mass547.18
IUPAC Nameethyl 2-[3-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methoxyphenyl]acetate
SMILESCCOC(=O)Cc1ccc(OC)c(-c2ccc(-c3onc(C)c3CC(=O)OC(C)c3ccccc3Cl)cc2)c1
InChIInChI=1S/C31H30ClNO6/c1-5-37-29(34)17-21-10-15-28(36-4)26(16-21)22-11-13-23(14-12-22)31-25(19(2)33-39-31)18-30(35)38-20(3)24-8-6-7-9-27(24)32/h6-16,20H,5,17-18H2,1-4H3
InChIKeyIWLMFUCCQJGIEP-UHFFFAOYSA-N
XLogP6.93
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.04
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
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
1-(2-chlorophenyl)ethyl 2-[5-[4-(hydroxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]acetate
CID 58539401
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
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-[(1R)-1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate
CID 58539516
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-[3-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfonyl]phenyl]acetic acid
CID 58539634
ethyl 2-[3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 58539682
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methoxyphenyl]acetate?
The IUPAC name of 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) is ethyl 2-[3-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methoxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methoxyphenyl]acetate?
The canonical SMILES for ethyl 2-[3-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OC)c(-c2ccc(-c3onc(C)c3CC(=O)OC(C)c3ccccc3Cl)cc2)c1.
What is the InChIKey of ethyl 2-[3-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methoxyphenyl]acetate?
The InChIKey is IWLMFUCCQJGIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClNO6/c1-5-37-29(34)17-21-10-15-28(36-4)26(16-21)22-11-13-23(14-12-22)31-25(19(2)33-39-31)18-30(35)38-20(3)24-8-6-7-9-27(24)32/h6-16,20H,5,17-18H2,1-4H3.
What are the key properties of ethyl 2-[3-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methoxyphenyl]acetate?
ethyl 2-[3-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methoxyphenyl]acetate has a molecular weight of 548.04 g/mol, XLogP of 6.93, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 58539662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).