2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile

C18H14N2O3 — CID 5132314

IUPAC2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(OC)c(C=C(C#N)c2nc3ccccc3o2)c1
InChIInChI=1S/C18H14N2O3/c1-21-14-7-8-16(22-2)12(10-14)9-13(11-19)18-20-15-5-3-4-6-17(15)23-18/h3-10H,1-2H3
InChIKeyRIGCMHVGHVZVLA-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.91
Rot. Bonds4

About 2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile

2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 5132314) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile
PubChem CID5132314
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(OC)c(C=C(C#N)c2nc3ccccc3o2)c1
InChIInChI=1S/C18H14N2O3/c1-21-14-7-8-16(22-2)12(10-14)9-13(11-19)18-20-15-5-3-4-6-17(15)23-18/h3-10H,1-2H3
InChIKeyRIGCMHVGHVZVLA-UHFFFAOYSA-N
XLogP3.91
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,5-dimethoxyphenyl)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 4098839
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 6150542
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid
CID 8705557
4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126073208
2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 3707219
2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]-1,3-benzoxazole
CID 18083405
(E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile
CID 6304292
(Z)-2-[4-[(Z)-1-cyano-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 6005345
(E)-2-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile
CID 126370485
(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
CID 5291027
(Z)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
CID 92971882
(E)-2-(1,3-benzoxazol-2-yl)-3-[3-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]anilino]prop-2-enenitrile
CID 1115503

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile (CID 5132314) is 2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile is COc1ccc(OC)c(C=C(C#N)c2nc3ccccc3o2)c1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is RIGCMHVGHVZVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3/c1-21-14-7-8-16(22-2)12(10-14)9-13(11-19)18-20-15-5-3-4-6-17(15)23-18/h3-10H,1-2H3.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile?
2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 306.32 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 5132314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).