5-(7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-propan-2-yloxybenzonitrile

C23H20N2O2 — CID 67170307

IUPAC5-(7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-propan-2-yloxybenzonitrile
SMILESC=Cc1ccc2c(c1)CCc1c-2noc1-c1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C23H20N2O2/c1-4-15-5-8-19-16(11-15)6-9-20-22(19)25-27-23(20)17-7-10-21(26-14(2)3)18(12-17)13-24/h4-5,7-8,10-12,14H,1,6,9H2,2-3H3
InChIKeyULAJRMZADGJFDO-UHFFFAOYSA-N
MW356.43 g/mol
LogP5.41
Rot. Bonds4

About 5-(7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-propan-2-yloxybenzonitrile

5-(7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-propan-2-yloxybenzonitrile (PubChem CID 67170307) has the molecular formula C23H20N2O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 5-(7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-(7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-propan-2-yloxybenzonitrile
PubChem CID67170307
Molecular FormulaC23H20N2O2
Molecular Weight356.43 g/mol
Exact Mass356.15
IUPAC Name5-(7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-propan-2-yloxybenzonitrile
SMILESC=Cc1ccc2c(c1)CCc1c-2noc1-c1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C23H20N2O2/c1-4-15-5-8-19-16(11-15)6-9-20-22(19)25-27-23(20)17-7-10-21(26-14(2)3)18(12-17)13-24/h4-5,7-8,10-12,14H,1,6,9H2,2-3H3
InChIKeyULAJRMZADGJFDO-UHFFFAOYSA-N
XLogP5.41
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-[3-(2-Ethoxy-3,5-diisopropyl-phenyl)-benzo[d]isoxazol-5-yl]-but-2-enoic acid
CID 10158313
1-((3-(4-Isopropoxy-3-(trifluoromethyl)phenyl)-4,5-dihydronaphtho[1,2-c]isoxazol-7-yl)methyl)azetidine-3-carboxylic acid
CID 53234380
1-[[3-(3-Cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methyl]azetidine-3-carboxylic acid
CID 53234381
3-(2-Methoxyphenyl)benzo[f][1,2]benzoxazole-4,9-dione
CID 60167450
4-[3-[3-(3-Cyano-4-propan-2-yloxyphenyl)-1,2-oxazol-5-yl]-2-ethylphenyl]butanoic acid
CID 70684279
7-Methoxy-3-(7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl)-4,5-dihydrobenzo[g][1,2]benzoxazole
CID 340667
(R)-3-(3-(4-Propylphenyl)-4,5-dihydronaphtho[1,2-c]isoxazol-7-yloxy)propane-1,2-diol
CID 53234306
3-[[3-(3-Cyano-4-propan-2-yloxyphenyl)-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylamino]propanoic acid
CID 53234382
(Z)-1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methoxy-1-(3-methyl-1,2-oxazol-5-yl)methanimine
CID 22624658
7-Methoxy-3-(4-methoxyphenyl)-4,5-dihydrobenzo[g][1,2]benzoxazole
CID 90677088
7,8-Dimethoxy-3-(4-methoxyphenyl)-4,5-dihydrobenzo[g][1,2]benzoxazole
CID 90677089
3-(3,4-Dimethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole
CID 90677090

Frequently Asked Questions

What is the IUPAC name of 5-(7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-(7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-propan-2-yloxybenzonitrile (CID 67170307) is 5-(7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-(7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-(7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-propan-2-yloxybenzonitrile is C=Cc1ccc2c(c1)CCc1c-2noc1-c1ccc(OC(C)C)c(C#N)c1.
What is the InChIKey of 5-(7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-propan-2-yloxybenzonitrile?
The InChIKey is ULAJRMZADGJFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2/c1-4-15-5-8-19-16(11-15)6-9-20-22(19)25-27-23(20)17-7-10-21(26-14(2)3)18(12-17)13-24/h4-5,7-8,10-12,14H,1,6,9H2,2-3H3.
What are the key properties of 5-(7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-propan-2-yloxybenzonitrile?
5-(7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-propan-2-yloxybenzonitrile has a molecular weight of 356.43 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-ethenyl-4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 67170307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).