(E)-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-(2-fluorophenyl)prop-2-enenitrile

C21H22FNO — CID 124550621

IUPAC(E)-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCCOc1cc(C)c(/C=C(/C#N)c2ccccc2F)cc1C(C)C
InChIInChI=1S/C21H22FNO/c1-5-24-21-10-15(4)16(12-19(21)14(2)3)11-17(13-23)18-8-6-7-9-20(18)22/h6-12,14H,5H2,1-4H3/b17-11-
InChIKeyCJYDQHFOFHHFEK-BOPFTXTBSA-N
MW323.41 g/mol
LogP5.72
Rot. Bonds5

About (E)-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-(2-fluorophenyl)prop-2-enenitrile

(E)-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 124550621) has the molecular formula C21H22FNO and a molecular weight of 323.41 g/mol. Its IUPAC name is (E)-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
PubChem CID124550621
Molecular FormulaC21H22FNO
Molecular Weight323.41 g/mol
Exact Mass323.17
IUPAC Name(E)-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCCOc1cc(C)c(/C=C(/C#N)c2ccccc2F)cc1C(C)C
InChIInChI=1S/C21H22FNO/c1-5-24-21-10-15(4)16(12-19(21)14(2)3)11-17(13-23)18-8-6-7-9-20(18)22/h6-12,14H,5H2,1-4H3/b17-11-
InChIKeyCJYDQHFOFHHFEK-BOPFTXTBSA-N
XLogP5.72
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.41
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3-(2,4-diethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3982894
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
(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 124548617
(Z)-2-cyano-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126250926
2-[2-chloro-4-[2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]acetic acid
CID 4573474
3-[4-(diethylamino)-2-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3945611
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-chlorophenyl)-3-(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
CID 3392829
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 124551685

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-(2-fluorophenyl)prop-2-enenitrile (CID 124550621) is (E)-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-(2-fluorophenyl)prop-2-enenitrile is CCOc1cc(C)c(/C=C(/C#N)c2ccccc2F)cc1C(C)C.
What is the InChIKey of (E)-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is CJYDQHFOFHHFEK-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H22FNO/c1-5-24-21-10-15(4)16(12-19(21)14(2)3)11-17(13-23)18-8-6-7-9-20(18)22/h6-12,14H,5H2,1-4H3/b17-11-.
What are the key properties of (E)-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
(E)-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 323.41 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-2-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 124550621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).