2-(3,4-dimethoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile

C24H18N2O3 — CID 4709574

IUPAC2-(3,4-dimethoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile
SMILESCOc1ccc(C(C#N)=Cc2ccc3noc(-c4ccccc4)c3c2)cc1OC
InChIInChI=1S/C24H18N2O3/c1-27-22-11-9-18(14-23(22)28-2)19(15-25)12-16-8-10-21-20(13-16)24(29-26-21)17-6-4-3-5-7-17/h3-14H,1-2H3
InChIKeyMHNNUVDWFDBMLZ-UHFFFAOYSA-N
MW382.42 g/mol
LogP5.58
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile

2-(3,4-dimethoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile (PubChem CID 4709574) has the molecular formula C24H18N2O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile
PubChem CID4709574
Molecular FormulaC24H18N2O3
Molecular Weight382.42 g/mol
Exact Mass382.13
IUPAC Name2-(3,4-dimethoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile
SMILESCOc1ccc(C(C#N)=Cc2ccc3noc(-c4ccccc4)c3c2)cc1OC
InChIInChI=1S/C24H18N2O3/c1-27-22-11-9-18(14-23(22)28-2)19(15-25)12-16-8-10-21-20(13-16)24(29-26-21)17-6-4-3-5-7-17/h3-14H,1-2H3
InChIKeyMHNNUVDWFDBMLZ-UHFFFAOYSA-N
XLogP5.58
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.42
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enenitrile
CID 4296561
(E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 102248892
3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2966659
4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile
CID 10401953
sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 23089833
(E)-2-cyano-N-(3-methoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 18863326
(Z)-2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile
CID 92932690
(Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 870519
(E)-2-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 124582758
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate
CID 39112650
2-cyano-N-phenyl-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 4709558
(Z)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile
CID 5468216

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile (CID 4709574) is 2-(3,4-dimethoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile is COc1ccc(C(C#N)=Cc2ccc3noc(-c4ccccc4)c3c2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile?
The InChIKey is MHNNUVDWFDBMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O3/c1-27-22-11-9-18(14-23(22)28-2)19(15-25)12-16-8-10-21-20(13-16)24(29-26-21)17-6-4-3-5-7-17/h3-14H,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile?
2-(3,4-dimethoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile has a molecular weight of 382.42 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 4709574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).