(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]prop-2-enenitrile

C20H16Cl2N2O2 — CID 126049021

IUPAC(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]prop-2-enenitrile
SMILESCC(C)COc1c(Cl)cc(/C=C(\C#N)c2nc3ccccc3o2)cc1Cl
InChIInChI=1S/C20H16Cl2N2O2/c1-12(2)11-25-19-15(21)8-13(9-16(19)22)7-14(10-23)20-24-17-5-3-4-6-18(17)26-20/h3-9,12H,11H2,1-2H3/b14-7+
InChIKeyNRHXDJVCZJDBLY-VGOFMYFVSA-N
MW387.27 g/mol
LogP6.23
Rot. Bonds5

About (E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]prop-2-enenitrile

(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]prop-2-enenitrile (PubChem CID 126049021) has the molecular formula C20H16Cl2N2O2 and a molecular weight of 387.27 g/mol. Its IUPAC name is (E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]prop-2-enenitrile
PubChem CID126049021
Molecular FormulaC20H16Cl2N2O2
Molecular Weight387.27 g/mol
Exact Mass386.06
IUPAC Name(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]prop-2-enenitrile
SMILESCC(C)COc1c(Cl)cc(/C=C(\C#N)c2nc3ccccc3o2)cc1Cl
InChIInChI=1S/C20H16Cl2N2O2/c1-12(2)11-25-19-15(21)8-13(9-16(19)22)7-14(10-23)20-24-17-5-3-4-6-18(17)26-20/h3-9,12H,11H2,1-2H3/b14-7+
InChIKeyNRHXDJVCZJDBLY-VGOFMYFVSA-N
XLogP6.23
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.27
LogP ≤ 56.23
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

(Z)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-2-phenylprop-2-enenitrile
CID 126051646
(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126050233
2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 3707219
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 6150542
[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126082416
2-[(Z)-1-chloro-2-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-benzoxazole
CID 9039150
(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
[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126084835
(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 126046114
2-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide
CID 126061465
2-(1,3-benzoxazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 3833962

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]prop-2-enenitrile (CID 126049021) is (E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]prop-2-enenitrile is CC(C)COc1c(Cl)cc(/C=C(\C#N)c2nc3ccccc3o2)cc1Cl.
What is the InChIKey of (E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]prop-2-enenitrile?
The InChIKey is NRHXDJVCZJDBLY-VGOFMYFVSA-N. The full InChI is InChI=1S/C20H16Cl2N2O2/c1-12(2)11-25-19-15(21)8-13(9-16(19)22)7-14(10-23)20-24-17-5-3-4-6-18(17)26-20/h3-9,12H,11H2,1-2H3/b14-7+.
What are the key properties of (E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]prop-2-enenitrile?
(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]prop-2-enenitrile has a molecular weight of 387.27 g/mol, XLogP of 6.23, 5 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-[3,5-dichloro-4-(2-methylpropoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 126049021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).