(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile

C22H14FIN2O3 — CID 126205939

IUPAC(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(OCc2ccccc2F)c(I)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H14FIN2O3/c23-20-4-2-1-3-17(20)14-29-22-10-5-15(12-21(22)24)11-18(13-25)16-6-8-19(9-7-16)26(27)28/h1-12H,14H2/b18-11-
InChIKeyCVFOFYYXFYGXNW-WQRHYEAKSA-N
MW500.27 g/mol
LogP5.98
Rot. Bonds6

About (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile

(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 126205939) has the molecular formula C22H14FIN2O3 and a molecular weight of 500.27 g/mol. Its IUPAC name is (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID126205939
Molecular FormulaC22H14FIN2O3
Molecular Weight500.27 g/mol
Exact Mass500.00
IUPAC Name(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(OCc2ccccc2F)c(I)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H14FIN2O3/c23-20-4-2-1-3-17(20)14-29-22-10-5-15(12-21(22)24)11-18(13-25)16-6-8-19(9-7-16)26(27)28/h1-12H,14H2/b18-11-
InChIKeyCVFOFYYXFYGXNW-WQRHYEAKSA-N
XLogP5.98
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.27
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 3531228
(E)-3-(3-iodo-4-phenylmethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126219154
(Z)-3-[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126052125
(E)-3-(3-iodo-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126214234
(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376318
(E)-3-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126222254
4-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
CID 3533028
(E)-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207380
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126205694
4-[[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodophenoxy]methyl]benzoic acid
CID 3997535
(E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 966542
3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 4177062

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 126205939) is (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile is N#C/C(=C/c1ccc(OCc2ccccc2F)c(I)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is CVFOFYYXFYGXNW-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H14FIN2O3/c23-20-4-2-1-3-17(20)14-29-22-10-5-15(12-21(22)24)11-18(13-25)16-6-8-19(9-7-16)26(27)28/h1-12H,14H2/b18-11-.
What are the key properties of (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 500.27 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126205939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).