(4-cyano-2-methoxyphenyl) 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate

C20H14F2N2O4 — CID 16597254

IUPAC(4-cyano-2-methoxyphenyl) 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESCOc1cc(C#N)ccc1OC(=O)CCc1ncc(-c2ccc(F)cc2F)o1
InChIInChI=1S/C20H14F2N2O4/c1-26-17-8-12(10-23)2-5-16(17)28-20(25)7-6-19-24-11-18(27-19)14-4-3-13(21)9-15(14)22/h2-5,8-9,11H,6-7H2,1H3
InChIKeyXESGUWWDLNMXPN-UHFFFAOYSA-N
MW384.34 g/mol
LogP4.04
Rot. Bonds6

About (4-cyano-2-methoxyphenyl) 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate

(4-cyano-2-methoxyphenyl) 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate (PubChem CID 16597254) has the molecular formula C20H14F2N2O4 and a molecular weight of 384.34 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate
PubChem CID16597254
Molecular FormulaC20H14F2N2O4
Molecular Weight384.34 g/mol
Exact Mass384.09
IUPAC Name(4-cyano-2-methoxyphenyl) 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESCOc1cc(C#N)ccc1OC(=O)CCc1ncc(-c2ccc(F)cc2F)o1
InChIInChI=1S/C20H14F2N2O4/c1-26-17-8-12(10-23)2-5-16(17)28-20(25)7-6-19-24-11-18(27-19)14-4-3-13(21)9-15(14)22/h2-5,8-9,11H,6-7H2,1H3
InChIKeyXESGUWWDLNMXPN-UHFFFAOYSA-N
XLogP4.04
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-cyanophenyl) 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate
CID 16601271
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 55541606
(4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 51277764
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-methyl-N-(1-phenylethyl)propanamide
CID 51312353
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]propanamide
CID 55887392
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[2-(methylamino)ethyl]propanamide;dihydrochloride
CID 119501785
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[4-(4-cyano-2-methoxyphenoxy)phenyl]propanamide
CID 47093142
[4-(thiophene-2-carbonylamino)phenyl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 30257558
(4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate
CID 26891903
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 18162891
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 16590473
[2-oxo-2-(1-phenylbutylamino)ethyl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 55509094

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate (CID 16597254) is (4-cyano-2-methoxyphenyl) 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate is COc1cc(C#N)ccc1OC(=O)CCc1ncc(-c2ccc(F)cc2F)o1.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
The InChIKey is XESGUWWDLNMXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N2O4/c1-26-17-8-12(10-23)2-5-16(17)28-20(25)7-6-19-24-11-18(27-19)14-4-3-13(21)9-15(14)22/h2-5,8-9,11H,6-7H2,1H3.
What are the key properties of (4-cyano-2-methoxyphenyl) 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate?
(4-cyano-2-methoxyphenyl) 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate has a molecular weight of 384.34 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 16597254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).