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

C23H15BrCl2FNO2 — CID 126376917

IUPAC(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2ccccc2F)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H15BrCl2FNO2/c1-29-22-10-14(8-16(12-28)18-4-2-3-5-21(18)27)9-19(24)23(22)30-13-15-6-7-17(25)11-20(15)26/h2-11H,13H2,1H3/b16-8-
InChIKeyVDCIAAQGZPDCPH-PXNMLYILSA-N
MW507.19 g/mol
LogP7.55
Rot. Bonds6

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

(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 126376917) has the molecular formula C23H15BrCl2FNO2 and a molecular weight of 507.19 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
PubChem CID126376917
Molecular FormulaC23H15BrCl2FNO2
Molecular Weight507.19 g/mol
Exact Mass504.96
IUPAC Name(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2ccccc2F)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H15BrCl2FNO2/c1-29-22-10-14(8-16(12-28)18-4-2-3-5-21(18)27)9-19(24)23(22)30-13-15-6-7-17(25)11-20(15)26/h2-11H,13H2,1H3/b16-8-
InChIKeyVDCIAAQGZPDCPH-PXNMLYILSA-N
XLogP7.55
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.19
LogP ≤ 57.55
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

3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 4038802
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 4023833
3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 23903973
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 124551685
(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 98098576
3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3894704
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126375801
3-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 4588218
(E)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126375792
(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196071
3-(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)-2-(2-chlorophenyl)prop-2-enenitrile
CID 4276281
2-(2-chlorophenyl)-3-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 4261726

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile (CID 126376917) is (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile is COc1cc(/C=C(/C#N)c2ccccc2F)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is VDCIAAQGZPDCPH-PXNMLYILSA-N. The full InChI is InChI=1S/C23H15BrCl2FNO2/c1-29-22-10-14(8-16(12-28)18-4-2-3-5-21(18)27)9-19(24)23(22)30-13-15-6-7-17(25)11-20(15)26/h2-11H,13H2,1H3/b16-8-.
What are the key properties of (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 507.19 g/mol, XLogP of 7.55, 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-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 126376917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).