3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile

C17H13FINO — CID 3270390

IUPAC3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCCOc1ccc(C=C(C#N)c2ccccc2F)cc1I
InChIInChI=1S/C17H13FINO/c1-2-21-17-8-7-12(10-16(17)19)9-13(11-20)14-5-3-4-6-15(14)18/h3-10H,2H2,1H3
InChIKeyPWLKDRNWBOPGOG-UHFFFAOYSA-N
MW393.20 g/mol
LogP4.89
Rot. Bonds4

About 3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile

3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 3270390) has the molecular formula C17H13FINO and a molecular weight of 393.20 g/mol. Its IUPAC name is 3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile
PubChem CID3270390
Molecular FormulaC17H13FINO
Molecular Weight393.20 g/mol
Exact Mass393.00
IUPAC Name3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCCOc1ccc(C=C(C#N)c2ccccc2F)cc1I
InChIInChI=1S/C17H13FINO/c1-2-21-17-8-7-12(10-16(17)19)9-13(11-20)14-5-3-4-6-15(14)18/h3-10H,2H2,1H3
InChIKeyPWLKDRNWBOPGOG-UHFFFAOYSA-N
XLogP4.89
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.20
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3457361
(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 124548617
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
4-[[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodophenoxy]methyl]benzoic acid
CID 3997535
3-(2,4-diethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3982894
(E)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126375792
(E)-2-(2-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]prop-2-enenitrile
CID 126376426
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 4023833
(E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 124549676
3-(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3969045
2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 3359727

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile (CID 3270390) is 3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile is CCOc1ccc(C=C(C#N)c2ccccc2F)cc1I.
What is the InChIKey of 3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is PWLKDRNWBOPGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FINO/c1-2-21-17-8-7-12(10-16(17)19)9-13(11-20)14-5-3-4-6-15(14)18/h3-10H,2H2,1H3.
What are the key properties of 3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 393.20 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3270390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).