(E)-2-(1,3-benzoxazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile

C18H14N2O2 — CID 6150542

IUPAC(E)-2-(1,3-benzoxazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccc(/C=C(\C#N)c2nc3ccccc3o2)cc1
InChIInChI=1S/C18H14N2O2/c1-2-21-15-9-7-13(8-10-15)11-14(12-19)18-20-16-5-3-4-6-17(16)22-18/h3-11H,2H2,1H3/b14-11+
InChIKeyHKVKAMTUMGCVAV-SDNWHVSQSA-N
MW290.32 g/mol
LogP4.29
Rot. Bonds4

About (E)-2-(1,3-benzoxazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile

(E)-2-(1,3-benzoxazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile (PubChem CID 6150542) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is (E)-2-(1,3-benzoxazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzoxazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
PubChem CID6150542
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name(E)-2-(1,3-benzoxazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
SMILESCCOc1ccc(/C=C(\C#N)c2nc3ccccc3o2)cc1
InChIInChI=1S/C18H14N2O2/c1-2-21-15-9-7-13(8-10-15)11-14(12-19)18-20-16-5-3-4-6-17(16)22-18/h3-11H,2H2,1H3/b14-11+
InChIKeyHKVKAMTUMGCVAV-SDNWHVSQSA-N
XLogP4.29
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 3707219
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 92971438
(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 126049021
2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile
CID 5132314
(E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile
CID 6304292
(E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)prop-2-enenitrile
CID 5472680
2-(1,3-benzoxazol-2-yl)-3-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 5252929
2-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide
CID 126061465
2-[4-[(Z)-2-(1,3-benzoxazol-2-yl)-2-chloroethenyl]phenoxy]acetate
CID 9039035
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 83476511
4-[(Z)-1-cyano-2-(4-ethoxyphenyl)ethenyl]benzonitrile
CID 2232217
4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126073208

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile (CID 6150542) is (E)-2-(1,3-benzoxazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzoxazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzoxazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile is CCOc1ccc(/C=C(\C#N)c2nc3ccccc3o2)cc1.
What is the InChIKey of (E)-2-(1,3-benzoxazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile?
The InChIKey is HKVKAMTUMGCVAV-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H14N2O2/c1-2-21-15-9-7-13(8-10-15)11-14(12-19)18-20-16-5-3-4-6-17(16)22-18/h3-11H,2H2,1H3/b14-11+.
What are the key properties of (E)-2-(1,3-benzoxazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile?
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile has a molecular weight of 290.32 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzoxazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 6150542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).