2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid

C29H27ClN2O6 — CID 46197996

IUPAC2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid
SMILESCc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCCc3nc(-c4ccc(Cl)cc4)oc3C)c2)cc1
InChIInChI=1S/C29H27ClN2O6/c1-19-6-12-24(13-7-19)38-29(35)32(18-27(33)34)17-21-4-3-5-25(16-21)36-15-14-26-20(2)37-28(31-26)22-8-10-23(30)11-9-22/h3-13,16H,14-15,17-18H2,1-2H3,(H,33,34)
InChIKeyUQBCHBGORUKRAW-UHFFFAOYSA-N
MW535.00 g/mol
LogP6.32
Rot. Bonds10

About 2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid

2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid (PubChem CID 46197996) has the molecular formula C29H27ClN2O6 and a molecular weight of 535.00 g/mol. Its IUPAC name is 2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid
PubChem CID46197996
Molecular FormulaC29H27ClN2O6
Molecular Weight535.00 g/mol
Exact Mass534.16
IUPAC Name2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid
SMILESCc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCCc3nc(-c4ccc(Cl)cc4)oc3C)c2)cc1
InChIInChI=1S/C29H27ClN2O6/c1-19-6-12-24(13-7-19)38-29(35)32(18-27(33)34)17-21-4-3-5-25(16-21)36-15-14-26-20(2)37-28(31-26)22-8-10-23(30)11-9-22/h3-13,16H,14-15,17-18H2,1-2H3,(H,33,34)
InChIKeyUQBCHBGORUKRAW-UHFFFAOYSA-N
XLogP6.32
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.00
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid?
The IUPAC name of 2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid (CID 46197996) is 2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid.
What is the SMILES notation for 2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid?
The canonical SMILES for 2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid is Cc1ccc(OC(=O)N(CC(=O)O)Cc2cccc(OCCc3nc(-c4ccc(Cl)cc4)oc3C)c2)cc1.
What is the InChIKey of 2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid?
The InChIKey is UQBCHBGORUKRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O6/c1-19-6-12-24(13-7-19)38-29(35)32(18-27(33)34)17-21-4-3-5-25(16-21)36-15-14-26-20(2)37-28(31-26)22-8-10-23(30)11-9-22/h3-13,16H,14-15,17-18H2,1-2H3,(H,33,34).
What are the key properties of 2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid?
2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid has a molecular weight of 535.00 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid is sourced from PubChem (CID 46197996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).