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

C29H27ClN2O5 — CID 68749822

IUPACmethyl 2-[3-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(Cc2ccc(-c3onc(C)c3NC(=O)OCCc3ccccc3Cl)cc2)c1
InChIInChI=1S/C29H27ClN2O5/c1-19-27(31-29(34)36-15-14-23-8-3-4-9-25(23)30)28(37-32-19)24-12-10-20(11-13-24)16-21-6-5-7-22(17-21)18-26(33)35-2/h3-13,17H,14-16,18H2,1-2H3,(H,31,34)
InChIKeyFHWWIFONKNUYOT-UHFFFAOYSA-N
MW519.00 g/mol
LogP6.40
Rot. Bonds9

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

methyl 2-[3-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetate (PubChem CID 68749822) has the molecular formula C29H27ClN2O5 and a molecular weight of 519.00 g/mol. Its IUPAC name is methyl 2-[3-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetate
PubChem CID68749822
Molecular FormulaC29H27ClN2O5
Molecular Weight519.00 g/mol
Exact Mass518.16
IUPAC Namemethyl 2-[3-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(Cc2ccc(-c3onc(C)c3NC(=O)OCCc3ccccc3Cl)cc2)c1
InChIInChI=1S/C29H27ClN2O5/c1-19-27(31-29(34)36-15-14-23-8-3-4-9-25(23)30)28(37-32-19)24-12-10-20(11-13-24)16-21-6-5-7-22(17-21)18-26(33)35-2/h3-13,17H,14-16,18H2,1-2H3,(H,31,34)
InChIKeyFHWWIFONKNUYOT-UHFFFAOYSA-N
XLogP6.40
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.00
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetate (CID 68749822) is methyl 2-[3-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetate is COC(=O)Cc1cccc(Cc2ccc(-c3onc(C)c3NC(=O)OCCc3ccccc3Cl)cc2)c1.
What is the InChIKey of methyl 2-[3-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetate?
The InChIKey is FHWWIFONKNUYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O5/c1-19-27(31-29(34)36-15-14-23-8-3-4-9-25(23)30)28(37-32-19)24-12-10-20(11-13-24)16-21-6-5-7-22(17-21)18-26(33)35-2/h3-13,17H,14-16,18H2,1-2H3,(H,31,34).
What are the key properties of methyl 2-[3-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetate?
methyl 2-[3-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetate has a molecular weight of 519.00 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetate is sourced from PubChem (CID 68749822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).