(E)-2-(3-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile

C17H12FNO3 — CID 126397304

IUPAC(E)-2-(3-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2cccc(F)c2)cc2c1OCO2
InChIInChI=1S/C17H12FNO3/c1-20-15-6-11(7-16-17(15)22-10-21-16)5-13(9-19)12-3-2-4-14(18)8-12/h2-8H,10H2,1H3/b13-5-
InChIKeyNMMWTLZIHRJQMM-ACAGNQJTSA-N
MW297.29 g/mol
LogP3.63
Rot. Bonds3

About (E)-2-(3-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile

(E)-2-(3-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile (PubChem CID 126397304) has the molecular formula C17H12FNO3 and a molecular weight of 297.29 g/mol. Its IUPAC name is (E)-2-(3-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
PubChem CID126397304
Molecular FormulaC17H12FNO3
Molecular Weight297.29 g/mol
Exact Mass297.08
IUPAC Name(E)-2-(3-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2cccc(F)c2)cc2c1OCO2
InChIInChI=1S/C17H12FNO3/c1-20-15-6-11(7-16-17(15)22-10-21-16)5-13(9-19)12-3-2-4-14(18)8-12/h2-8H,10H2,1H3/b13-5-
InChIKeyNMMWTLZIHRJQMM-ACAGNQJTSA-N
XLogP3.63
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 53.63
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

(E)-2-(3-fluorophenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 1250153
(E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 126397411
(E)-3-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394825
(E)-2-(3-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 126398654
2-(3-bromophenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 3575268
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 147548701
(E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enenitrile
CID 126394589
(E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 126398472
(E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 2231404
(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 1082604
(E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 1250195
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398874

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(3-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile (CID 126397304) is (E)-2-(3-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(3-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2cccc(F)c2)cc2c1OCO2.
What is the InChIKey of (E)-2-(3-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile?
The InChIKey is NMMWTLZIHRJQMM-ACAGNQJTSA-N. The full InChI is InChI=1S/C17H12FNO3/c1-20-15-6-11(7-16-17(15)22-10-21-16)5-13(9-19)12-3-2-4-14(18)8-12/h2-8H,10H2,1H3/b13-5-.
What are the key properties of (E)-2-(3-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile?
(E)-2-(3-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile has a molecular weight of 297.29 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 126397304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).