(Z)-2-(1,3-benzodioxol-5-yl)-3-(2-propoxynaphthalen-1-yl)prop-2-enenitrile

C23H19NO3 — CID 126364295

IUPAC(Z)-2-(1,3-benzodioxol-5-yl)-3-(2-propoxynaphthalen-1-yl)prop-2-enenitrile
SMILESCCCOc1ccc2ccccc2c1/C=C(\C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H19NO3/c1-2-11-25-21-9-7-16-5-3-4-6-19(16)20(21)12-18(14-24)17-8-10-22-23(13-17)27-15-26-22/h3-10,12-13H,2,11,15H2,1H3/b18-12+
InChIKeyAJBODFOKYLCOID-LDADJPATSA-N
MW357.41 g/mol
LogP5.42
Rot. Bonds5

About (Z)-2-(1,3-benzodioxol-5-yl)-3-(2-propoxynaphthalen-1-yl)prop-2-enenitrile

(Z)-2-(1,3-benzodioxol-5-yl)-3-(2-propoxynaphthalen-1-yl)prop-2-enenitrile (PubChem CID 126364295) has the molecular formula C23H19NO3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (Z)-2-(1,3-benzodioxol-5-yl)-3-(2-propoxynaphthalen-1-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzodioxol-5-yl)-3-(2-propoxynaphthalen-1-yl)prop-2-enenitrile
PubChem CID126364295
Molecular FormulaC23H19NO3
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Name(Z)-2-(1,3-benzodioxol-5-yl)-3-(2-propoxynaphthalen-1-yl)prop-2-enenitrile
SMILESCCCOc1ccc2ccccc2c1/C=C(\C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H19NO3/c1-2-11-25-21-9-7-16-5-3-4-6-19(16)20(21)12-18(14-24)17-8-10-22-23(13-17)27-15-26-22/h3-10,12-13H,2,11,15H2,1H3/b18-12+
InChIKeyAJBODFOKYLCOID-LDADJPATSA-N
XLogP5.42
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.41
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3,5-dimethoxyphenyl)prop-2-enenitrile
CID 123199788
(E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile
CID 126367090
N-[(2-ethoxynaphthalen-1-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 1124786
(E)-2-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile
CID 126370485
3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile
CID 123164306
(E)-2-(1,3-benzodioxol-5-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126366319
(Z)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 2243419
(Z)-2-(4-iodophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 126377624
(E)-2-(4-bromophenyl)-3-(2-methoxynaphthalen-1-yl)prop-2-enenitrile
CID 2243420
N-(2-propoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 26897998
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 147548701
(E)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126370803

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-(2-propoxynaphthalen-1-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-(2-propoxynaphthalen-1-yl)prop-2-enenitrile (CID 126364295) is (Z)-2-(1,3-benzodioxol-5-yl)-3-(2-propoxynaphthalen-1-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzodioxol-5-yl)-3-(2-propoxynaphthalen-1-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzodioxol-5-yl)-3-(2-propoxynaphthalen-1-yl)prop-2-enenitrile is CCCOc1ccc2ccccc2c1/C=C(\C#N)c1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-2-(1,3-benzodioxol-5-yl)-3-(2-propoxynaphthalen-1-yl)prop-2-enenitrile?
The InChIKey is AJBODFOKYLCOID-LDADJPATSA-N. The full InChI is InChI=1S/C23H19NO3/c1-2-11-25-21-9-7-16-5-3-4-6-19(16)20(21)12-18(14-24)17-8-10-22-23(13-17)27-15-26-22/h3-10,12-13H,2,11,15H2,1H3/b18-12+.
What are the key properties of (Z)-2-(1,3-benzodioxol-5-yl)-3-(2-propoxynaphthalen-1-yl)prop-2-enenitrile?
(Z)-2-(1,3-benzodioxol-5-yl)-3-(2-propoxynaphthalen-1-yl)prop-2-enenitrile has a molecular weight of 357.41 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzodioxol-5-yl)-3-(2-propoxynaphthalen-1-yl)prop-2-enenitrile is sourced from PubChem (CID 126364295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).