3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile

C24H19FINO2 — CID 3410954

IUPAC3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCCOc1cc(C=C(C#N)c2ccccc2F)cc(I)c1OCc1ccccc1
InChIInChI=1S/C24H19FINO2/c1-2-28-23-14-18(12-19(15-27)20-10-6-7-11-21(20)25)13-22(26)24(23)29-16-17-8-4-3-5-9-17/h3-14H,2,16H2,1H3
InChIKeyUQVHKOPYZAZBLG-UHFFFAOYSA-N
MW499.32 g/mol
LogP6.47
Rot. Bonds7

About 3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile

3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 3410954) has the molecular formula C24H19FINO2 and a molecular weight of 499.32 g/mol. Its IUPAC name is 3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
PubChem CID3410954
Molecular FormulaC24H19FINO2
Molecular Weight499.32 g/mol
Exact Mass499.04
IUPAC Name3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCCOc1cc(C=C(C#N)c2ccccc2F)cc(I)c1OCc1ccccc1
InChIInChI=1S/C24H19FINO2/c1-2-28-23-14-18(12-19(15-27)20-10-6-7-11-21(20)25)13-22(26)24(23)29-16-17-8-4-3-5-9-17/h3-14H,2,16H2,1H3
InChIKeyUQVHKOPYZAZBLG-UHFFFAOYSA-N
XLogP6.47
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.32
LogP ≤ 56.47
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

3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3899190
(E)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126375792
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126375801
(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 124548617
3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3270390
(E)-2-(2-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enenitrile
CID 126376426
2-(2-chlorophenyl)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3567613
(E)-3-(3,4-diethoxy-5-iodophenyl)-2-phenylprop-2-enenitrile
CID 126370380
2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 3359727
2-(2-chlorophenyl)-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 5234257
3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 4665627
3-[[4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 21375422

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile (CID 3410954) is 3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile is CCOc1cc(C=C(C#N)c2ccccc2F)cc(I)c1OCc1ccccc1.
What is the InChIKey of 3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is UQVHKOPYZAZBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FINO2/c1-2-28-23-14-18(12-19(15-27)20-10-6-7-11-21(20)25)13-22(26)24(23)29-16-17-8-4-3-5-9-17/h3-14H,2,16H2,1H3.
What are the key properties of 3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 499.32 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3410954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).