(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile

C23H16Br2FNO2 — CID 126398874

IUPAC(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2cccc(F)c2)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C23H16Br2FNO2/c1-28-22-11-16(9-18(13-27)17-3-2-4-20(26)12-17)10-21(25)23(22)29-14-15-5-7-19(24)8-6-15/h2-12H,14H2,1H3/b18-9-
InChIKeyYZHOMYXLSDJBMS-NVMNQCDNSA-N
MW517.19 g/mol
LogP7.00
Rot. Bonds6

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

(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 126398874) has the molecular formula C23H16Br2FNO2 and a molecular weight of 517.19 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
PubChem CID126398874
Molecular FormulaC23H16Br2FNO2
Molecular Weight517.19 g/mol
Exact Mass514.95
IUPAC Name(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2cccc(F)c2)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C23H16Br2FNO2/c1-28-22-11-16(9-18(13-27)17-3-2-4-20(26)12-17)10-21(25)23(22)29-14-15-5-7-19(24)8-6-15/h2-12H,14H2,1H3/b18-9-
InChIKeyYZHOMYXLSDJBMS-NVMNQCDNSA-N
XLogP7.00
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.19
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126395225
(E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 126398472
(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398697
(E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 2231404
4-[[2,6-dibromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 126398380
(E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enenitrile
CID 126394589
4-[[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126077717
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376460
(Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652279
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile
CID 18529908
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964033
(E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398869

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile (CID 126398874) is (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2cccc(F)c2)cc(Br)c1OCc1ccc(Br)cc1.
What is the InChIKey of (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is YZHOMYXLSDJBMS-NVMNQCDNSA-N. The full InChI is InChI=1S/C23H16Br2FNO2/c1-28-22-11-16(9-18(13-27)17-3-2-4-20(26)12-17)10-21(25)23(22)29-14-15-5-7-19(24)8-6-15/h2-12H,14H2,1H3/b18-9-.
What are the key properties of (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 517.19 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 126398874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).