5-isocyano-7-methyl-2-[4-[3-(oxan-2-yloxy)prop-1-enyl]phenyl]-1,3-benzoxazole

C23H22N2O3 — CID 76640939

IUPAC5-isocyano-7-methyl-2-[4-[3-(oxan-2-yloxy)prop-1-enyl]phenyl]-1,3-benzoxazole
SMILES[C-]#[N+]c1cc(C)c2oc(-c3ccc(C=CCOC4CCCCO4)cc3)nc2c1
InChIInChI=1S/C23H22N2O3/c1-16-14-19(24-2)15-20-22(16)28-23(25-20)18-10-8-17(9-11-18)6-5-13-27-21-7-3-4-12-26-21/h5-6,8-11,14-15,21H,3-4,7,12-13H2,1H3
InChIKeyIDHGACTUZYRDHN-UHFFFAOYSA-N
MW374.44 g/mol
LogP5.91
Rot. Bonds5

About 5-isocyano-7-methyl-2-[4-[3-(oxan-2-yloxy)prop-1-enyl]phenyl]-1,3-benzoxazole

5-isocyano-7-methyl-2-[4-[3-(oxan-2-yloxy)prop-1-enyl]phenyl]-1,3-benzoxazole (PubChem CID 76640939) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 5-isocyano-7-methyl-2-[4-[3-(oxan-2-yloxy)prop-1-enyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-isocyano-7-methyl-2-[4-[3-(oxan-2-yloxy)prop-1-enyl]phenyl]-1,3-benzoxazole
PubChem CID76640939
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name5-isocyano-7-methyl-2-[4-[3-(oxan-2-yloxy)prop-1-enyl]phenyl]-1,3-benzoxazole
SMILES[C-]#[N+]c1cc(C)c2oc(-c3ccc(C=CCOC4CCCCO4)cc3)nc2c1
InChIInChI=1S/C23H22N2O3/c1-16-14-19(24-2)15-20-22(16)28-23(25-20)18-10-8-17(9-11-18)6-5-13-27-21-7-3-4-12-26-21/h5-6,8-11,14-15,21H,3-4,7,12-13H2,1H3
InChIKeyIDHGACTUZYRDHN-UHFFFAOYSA-N
XLogP5.91
TPSA48.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(E)-3-(oxan-2-yloxy)prop-1-enyl]phenyl]ethanone
CID 11817824
3-[(E)-3-(oxan-2-yloxy)prop-1-enyl]quinoline
CID 11346235
4-[(E)-3-(oxan-2-yloxy)prop-1-enyl]benzonitrile
CID 11356947
[4-[(E)-3-(oxan-2-yloxy)prop-1-enyl]phenyl]-dioxidoazanium
CID 163750815
2-[(E)-4-(oxan-2-yloxy)but-2-enoxy]oxane
CID 14103518
6-[(E)-3-[(2R)-oxan-2-yl]oxyprop-1-enyl]pyridine-2-carbaldehyde
CID 26384987
tert-butyl (E)-3-[4-(5-cyano-7-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enoate
CID 24738198
2-[(2E,4E)-6-(oxan-2-yloxy)hexa-2,4-dienoxy]oxane
CID 14026777
2-[(Z)-3-(2-methylphenyl)but-2-enoxy]oxane
CID 102509927
2-[4-(4-methoxyphenyl)buta-2,3-dienoxy]oxane
CID 44519885
(2R)-2-[(E)-pent-2-en-4-ynoxy]oxane
CID 95562312
4-methyl-N-[2-(oxan-2-yloxy)ethyl]-6-phenylpyrimidin-2-amine
CID 141074252

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-7-methyl-2-[4-[3-(oxan-2-yloxy)prop-1-enyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 5-isocyano-7-methyl-2-[4-[3-(oxan-2-yloxy)prop-1-enyl]phenyl]-1,3-benzoxazole (CID 76640939) is 5-isocyano-7-methyl-2-[4-[3-(oxan-2-yloxy)prop-1-enyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 5-isocyano-7-methyl-2-[4-[3-(oxan-2-yloxy)prop-1-enyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 5-isocyano-7-methyl-2-[4-[3-(oxan-2-yloxy)prop-1-enyl]phenyl]-1,3-benzoxazole is [C-]#[N+]c1cc(C)c2oc(-c3ccc(C=CCOC4CCCCO4)cc3)nc2c1.
What is the InChIKey of 5-isocyano-7-methyl-2-[4-[3-(oxan-2-yloxy)prop-1-enyl]phenyl]-1,3-benzoxazole?
The InChIKey is IDHGACTUZYRDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-16-14-19(24-2)15-20-22(16)28-23(25-20)18-10-8-17(9-11-18)6-5-13-27-21-7-3-4-12-26-21/h5-6,8-11,14-15,21H,3-4,7,12-13H2,1H3.
What are the key properties of 5-isocyano-7-methyl-2-[4-[3-(oxan-2-yloxy)prop-1-enyl]phenyl]-1,3-benzoxazole?
5-isocyano-7-methyl-2-[4-[3-(oxan-2-yloxy)prop-1-enyl]phenyl]-1,3-benzoxazole has a molecular weight of 374.44 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-7-methyl-2-[4-[3-(oxan-2-yloxy)prop-1-enyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 76640939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).