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

C28H25ClN2O5 — CID 68754099

IUPAC2-[2-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
SMILESCc1noc(-c2ccc(Cc3ccccc3CC(=O)O)cc2)c1NC(=O)OCCc1ccccc1Cl
InChIInChI=1S/C28H25ClN2O5/c1-18-26(30-28(34)35-15-14-20-6-4-5-9-24(20)29)27(36-31-18)21-12-10-19(11-13-21)16-22-7-2-3-8-23(22)17-25(32)33/h2-13H,14-17H2,1H3,(H,30,34)(H,32,33)
InChIKeyQZVFHECXBIMRLD-UHFFFAOYSA-N
MW504.97 g/mol
LogP6.31
Rot. Bonds9

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

2-[2-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid (PubChem CID 68754099) has the molecular formula C28H25ClN2O5 and a molecular weight of 504.97 g/mol. Its IUPAC name is 2-[2-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
PubChem CID68754099
Molecular FormulaC28H25ClN2O5
Molecular Weight504.97 g/mol
Exact Mass504.15
IUPAC Name2-[2-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
SMILESCc1noc(-c2ccc(Cc3ccccc3CC(=O)O)cc2)c1NC(=O)OCCc1ccccc1Cl
InChIInChI=1S/C28H25ClN2O5/c1-18-26(30-28(34)35-15-14-20-6-4-5-9-24(20)29)27(36-31-18)21-12-10-19(11-13-21)16-22-7-2-3-8-23(22)17-25(32)33/h2-13H,14-17H2,1H3,(H,30,34)(H,32,33)
InChIKeyQZVFHECXBIMRLD-UHFFFAOYSA-N
XLogP6.31
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.97
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]acetic acid
CID 68753323
methyl 2-[4-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 67368565
2-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 68750827
methyl 2-[3-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetate
CID 68749822
2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 67368159
2-(2-methylphenyl)ethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123769506
1-[4-[4-[3-methyl-4-[2-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 67479846
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 70875811
methyl 2-[3-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate
CID 68754337
2-[4-[4-[4-[2-(3-bromophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 67369291
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenoxy]phenyl]acetic acid
CID 68754872
3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
CID 46240006

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid (CID 68754099) is 2-[2-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid is Cc1noc(-c2ccc(Cc3ccccc3CC(=O)O)cc2)c1NC(=O)OCCc1ccccc1Cl.
What is the InChIKey of 2-[2-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid?
The InChIKey is QZVFHECXBIMRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O5/c1-18-26(30-28(34)35-15-14-20-6-4-5-9-24(20)29)27(36-31-18)21-12-10-19(11-13-21)16-22-7-2-3-8-23(22)17-25(32)33/h2-13H,14-17H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 2-[2-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid?
2-[2-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid has a molecular weight of 504.97 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid is sourced from PubChem (CID 68754099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).