3-(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile

C20H19FINO2 — CID 3969045

IUPAC3-(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCCC(C)Oc1c(I)cc(C=C(C#N)c2ccccc2F)cc1OC
InChIInChI=1S/C20H19FINO2/c1-4-13(2)25-20-18(22)10-14(11-19(20)24-3)9-15(12-23)16-7-5-6-8-17(16)21/h5-11,13H,4H2,1-3H3
InChIKeyHXGBCXRQGDUWMG-UHFFFAOYSA-N
MW451.28 g/mol
LogP5.68
Rot. Bonds6

About 3-(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile

3-(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 3969045) has the molecular formula C20H19FINO2 and a molecular weight of 451.28 g/mol. Its IUPAC name is 3-(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
PubChem CID3969045
Molecular FormulaC20H19FINO2
Molecular Weight451.28 g/mol
Exact Mass451.04
IUPAC Name3-(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCCC(C)Oc1c(I)cc(C=C(C#N)c2ccccc2F)cc1OC
InChIInChI=1S/C20H19FINO2/c1-4-13(2)25-20-18(22)10-14(11-19(20)24-3)9-15(12-23)16-7-5-6-8-17(16)21/h5-11,13H,4H2,1-3H3
InChIKeyHXGBCXRQGDUWMG-UHFFFAOYSA-N
XLogP5.68
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.28
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 3359727
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126375801
3-(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile
CID 4276281
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 4023833
3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3899190
3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3410954
3-(4-butan-2-yloxy-3-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile
CID 3366719
3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3457361
(E)-2-(2-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enenitrile
CID 126376426
3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3270390
3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 4038802
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3-methylbutanoate
CID 39114154

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 3-(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile (CID 3969045) is 3-(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile is CCC(C)Oc1c(I)cc(C=C(C#N)c2ccccc2F)cc1OC.
What is the InChIKey of 3-(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is HXGBCXRQGDUWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FINO2/c1-4-13(2)25-20-18(22)10-14(11-19(20)24-3)9-15(12-23)16-7-5-6-8-17(16)21/h5-11,13H,4H2,1-3H3.
What are the key properties of 3-(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
3-(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 451.28 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3969045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).