3-(2,4-diethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile

C19H18FNO2 — CID 3982894

IUPAC3-(2,4-diethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCCOc1ccc(C=C(C#N)c2ccccc2F)c(OCC)c1
InChIInChI=1S/C19H18FNO2/c1-3-22-16-10-9-14(19(12-16)23-4-2)11-15(13-21)17-7-5-6-8-18(17)20/h5-12H,3-4H2,1-2H3
InChIKeyXSXRAHDMFGFODO-UHFFFAOYSA-N
MW311.36 g/mol
LogP4.69
Rot. Bonds6

About 3-(2,4-diethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile

3-(2,4-diethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 3982894) has the molecular formula C19H18FNO2 and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-(2,4-diethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,4-diethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
PubChem CID3982894
Molecular FormulaC19H18FNO2
Molecular Weight311.36 g/mol
Exact Mass311.13
IUPAC Name3-(2,4-diethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCCOc1ccc(C=C(C#N)c2ccccc2F)c(OCC)c1
InChIInChI=1S/C19H18FNO2/c1-3-22-16-10-9-14(19(12-16)23-4-2)11-15(13-21)17-7-5-6-8-18(17)20/h5-12H,3-4H2,1-2H3
InChIKeyXSXRAHDMFGFODO-UHFFFAOYSA-N
XLogP4.69
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 124550621
3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3457361
3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3270390
3-[4-(diethylamino)-2-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3945611
(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 124548617
[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(4-ethoxyphenoxy)acetate
CID 39115252
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 4023833
3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3410954
3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3899190
2-[2-chloro-4-[2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]acetic acid
CID 4573474
(E)-3-(4-ethoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337040
(E)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126375792

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-diethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 3-(2,4-diethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile (CID 3982894) is 3-(2,4-diethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(2,4-diethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(2,4-diethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile is CCOc1ccc(C=C(C#N)c2ccccc2F)c(OCC)c1.
What is the InChIKey of 3-(2,4-diethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is XSXRAHDMFGFODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2/c1-3-22-16-10-9-14(19(12-16)23-4-2)11-15(13-21)17-7-5-6-8-18(17)20/h5-12H,3-4H2,1-2H3.
What are the key properties of 3-(2,4-diethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
3-(2,4-diethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 311.36 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3982894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).