(E)-3-(5-bromo-2,4-diethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile

C19H17BrFNO2 — CID 126398407

IUPAC(E)-3-(5-bromo-2,4-diethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCCOc1cc(OCC)c(/C=C(/C#N)c2cccc(F)c2)cc1Br
InChIInChI=1S/C19H17BrFNO2/c1-3-23-18-11-19(24-4-2)17(20)10-14(18)8-15(12-22)13-6-5-7-16(21)9-13/h5-11H,3-4H2,1-2H3/b15-8-
InChIKeySTDSGVLYQOPYFS-NVNXTCNLSA-N
MW390.25 g/mol
LogP5.45
Rot. Bonds6

About (E)-3-(5-bromo-2,4-diethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile

(E)-3-(5-bromo-2,4-diethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 126398407) has the molecular formula C19H17BrFNO2 and a molecular weight of 390.25 g/mol. Its IUPAC name is (E)-3-(5-bromo-2,4-diethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(5-bromo-2,4-diethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
PubChem CID126398407
Molecular FormulaC19H17BrFNO2
Molecular Weight390.25 g/mol
Exact Mass389.04
IUPAC Name(E)-3-(5-bromo-2,4-diethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCCOc1cc(OCC)c(/C=C(/C#N)c2cccc(F)c2)cc1Br
InChIInChI=1S/C19H17BrFNO2/c1-3-23-18-11-19(24-4-2)17(20)10-14(18)8-15(12-22)13-6-5-7-16(21)9-13/h5-11H,3-4H2,1-2H3/b15-8-
InChIKeySTDSGVLYQOPYFS-NVNXTCNLSA-N
XLogP5.45
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.25
LogP ≤ 55.45
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-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396701
(E)-3-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394600
(E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 126397411
(E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398869
2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]acetic acid
CID 126398476
(Z)-3-(5-bromo-2,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 1248232
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396639
(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396075
2-[[4-bromo-2-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 2971737
2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126396634
(E)-2-(3-fluorophenyl)but-2-enenitrile
CID 131998621
(3-bromo-4-ethoxyphenyl)-(3-fluorophenyl)methanone
CID 104656786

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2,4-diethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(5-bromo-2,4-diethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile (CID 126398407) is (E)-3-(5-bromo-2,4-diethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(5-bromo-2,4-diethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(5-bromo-2,4-diethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile is CCOc1cc(OCC)c(/C=C(/C#N)c2cccc(F)c2)cc1Br.
What is the InChIKey of (E)-3-(5-bromo-2,4-diethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is STDSGVLYQOPYFS-NVNXTCNLSA-N. The full InChI is InChI=1S/C19H17BrFNO2/c1-3-23-18-11-19(24-4-2)17(20)10-14(18)8-15(12-22)13-6-5-7-16(21)9-13/h5-11H,3-4H2,1-2H3/b15-8-.
What are the key properties of (E)-3-(5-bromo-2,4-diethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
(E)-3-(5-bromo-2,4-diethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 390.25 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2,4-diethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 126398407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).