(E)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile

C23H16FIN2O4 — CID 126376299

IUPAC(E)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc(I)c1OCc1ccc(F)cc1
InChIInChI=1S/C23H16FIN2O4/c1-30-22-11-16(9-18(13-26)17-3-2-4-20(12-17)27(28)29)10-21(25)23(22)31-14-15-5-7-19(24)8-6-15/h2-12H,14H2,1H3/b18-9-
InChIKeyJMHSYMQGDZCHJD-NVMNQCDNSA-N
MW530.29 g/mol
LogP5.99
Rot. Bonds7

About (E)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile

(E)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 126376299) has the molecular formula C23H16FIN2O4 and a molecular weight of 530.29 g/mol. Its IUPAC name is (E)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
PubChem CID126376299
Molecular FormulaC23H16FIN2O4
Molecular Weight530.29 g/mol
Exact Mass530.01
IUPAC Name(E)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc(I)c1OCc1ccc(F)cc1
InChIInChI=1S/C23H16FIN2O4/c1-30-22-11-16(9-18(13-26)17-3-2-4-20(12-17)27(28)29)10-21(25)23(22)31-14-15-5-7-19(24)8-6-15/h2-12H,14H2,1H3/b18-9-
InChIKeyJMHSYMQGDZCHJD-NVMNQCDNSA-N
XLogP5.99
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.29
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 126398472
(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376318
(E)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396044
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376460
3-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 23885135
(E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 2231404
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964033
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124550314
(E)-3-(3,4-diethoxy-5-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124550536
(E)-3-[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126216355
(E)-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207380
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549187

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile (CID 126376299) is (E)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc(I)c1OCc1ccc(F)cc1.
What is the InChIKey of (E)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is JMHSYMQGDZCHJD-NVMNQCDNSA-N. The full InChI is InChI=1S/C23H16FIN2O4/c1-30-22-11-16(9-18(13-26)17-3-2-4-20(12-17)27(28)29)10-21(25)23(22)31-14-15-5-7-19(24)8-6-15/h2-12H,14H2,1H3/b18-9-.
What are the key properties of (E)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile?
(E)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 530.29 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126376299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).