(E)-2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile

C22H19F2N3O4 — CID 30963261

IUPAC(E)-2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile
SMILESCOc1cc(-c2noc(/C(C#N)=C/c3ccccc3OC(C)C)n2)ccc1OC(F)F
InChIInChI=1S/C22H19F2N3O4/c1-13(2)29-17-7-5-4-6-14(17)10-16(12-25)21-26-20(27-31-21)15-8-9-18(30-22(23)24)19(11-15)28-3/h4-11,13,22H,1-3H3/b16-10+
InChIKeyHMDQYYJVGYWOSF-MHWRWJLKSA-N
MW427.41 g/mol
LogP5.20
Rot. Bonds8

About (E)-2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile

(E)-2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile (PubChem CID 30963261) has the molecular formula C22H19F2N3O4 and a molecular weight of 427.41 g/mol. Its IUPAC name is (E)-2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile
PubChem CID30963261
Molecular FormulaC22H19F2N3O4
Molecular Weight427.41 g/mol
Exact Mass427.13
IUPAC Name(E)-2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile
SMILESCOc1cc(-c2noc(/C(C#N)=C/c3ccccc3OC(C)C)n2)ccc1OC(F)F
InChIInChI=1S/C22H19F2N3O4/c1-13(2)29-17-7-5-4-6-14(17)10-16(12-25)21-26-20(27-31-21)15-8-9-18(30-22(23)24)19(11-15)28-3/h4-11,13,22H,1-3H3/b16-10+
InChIKeyHMDQYYJVGYWOSF-MHWRWJLKSA-N
XLogP5.20
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.41
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile with MolForge

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

Launch Full Analysis

Related Compounds

5-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326293
3-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 120835627
(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 9212728
(E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 102248892
1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
CID 119947800
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 2856278
5-(chloromethyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 16779156
(E)-2-[3-[(Z)-1-cyano-2-(2-methoxyphenyl)ethenyl]phenyl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 101032566
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 52728099
(E)-3-(3,4-dimethoxyphenyl)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)prop-2-enenitrile
CID 9212599
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374846
5-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 9034304

Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile (CID 30963261) is (E)-2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile is COc1cc(-c2noc(/C(C#N)=C/c3ccccc3OC(C)C)n2)ccc1OC(F)F.
What is the InChIKey of (E)-2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile?
The InChIKey is HMDQYYJVGYWOSF-MHWRWJLKSA-N. The full InChI is InChI=1S/C22H19F2N3O4/c1-13(2)29-17-7-5-4-6-14(17)10-16(12-25)21-26-20(27-31-21)15-8-9-18(30-22(23)24)19(11-15)28-3/h4-11,13,22H,1-3H3/b16-10+.
What are the key properties of (E)-2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile?
(E)-2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile has a molecular weight of 427.41 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 30963261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).