[4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate

C20H18N2O3 — CID 16551636

IUPAC[4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)c1ccc(/C=C/C(=O)Oc2ccc(-c3nnco3)cc2)cc1
InChIInChI=1S/C20H18N2O3/c1-14(2)16-6-3-15(4-7-16)5-12-19(23)25-18-10-8-17(9-11-18)20-22-21-13-24-20/h3-14H,1-2H3/b12-5+
InChIKeyGBZARGKLUNLFAJ-LFYBBSHMSA-N
MW334.38 g/mol
LogP4.48
Rot. Bonds5

About [4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate

[4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 16551636) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is [4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
PubChem CID16551636
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name[4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
SMILESCC(C)c1ccc(/C=C/C(=O)Oc2ccc(-c3nnco3)cc2)cc1
InChIInChI=1S/C20H18N2O3/c1-14(2)16-6-3-15(4-7-16)5-12-19(23)25-18-10-8-17(9-11-18)20-22-21-13-24-20/h3-14H,1-2H3/b12-5+
InChIKeyGBZARGKLUNLFAJ-LFYBBSHMSA-N
XLogP4.48
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-phenylprop-2-enoate
CID 7925435
[4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 18275961
(4-acetylphenyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19181737
(4-propan-2-ylphenyl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 161158974
[4-(2-methoxy-2-oxoethyl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 16551418
[4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8893959
(4-propan-2-ylphenyl) (Z)-4-amino-4-oxobut-2-enoate
CID 67832284
(2-methyl-1,3-benzoxazol-6-yl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 110494474
propan-2-yl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 67541560
5,6,7,8-tetrahydronaphthalen-2-yl (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 110493699
ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
CID 123696763
[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19181742

Frequently Asked Questions

What is the IUPAC name of [4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of [4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate (CID 16551636) is [4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for [4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for [4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate is CC(C)c1ccc(/C=C/C(=O)Oc2ccc(-c3nnco3)cc2)cc1.
What is the InChIKey of [4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is GBZARGKLUNLFAJ-LFYBBSHMSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-14(2)16-6-3-15(4-7-16)5-12-19(23)25-18-10-8-17(9-11-18)20-22-21-13-24-20/h3-14H,1-2H3/b12-5+.
What are the key properties of [4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate?
[4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 334.38 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3,4-oxadiazol-2-yl)phenyl] (E)-3-(4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 16551636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).