(E)-3-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]-2-(3-fluorophenyl)prop-2-enenitrile

C26H16Cl2FNO — CID 126398125

IUPAC(E)-3-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]-2-(3-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12)c1cccc(F)c1
InChIInChI=1S/C26H16Cl2FNO/c27-21-10-8-19(25(28)14-21)16-31-26-11-9-17-4-1-2-7-23(17)24(26)13-20(15-30)18-5-3-6-22(29)12-18/h1-14H,16H2/b20-13-
InChIKeyQWCFBWLIHJXNSG-MOSHPQCFSA-N
MW448.32 g/mol
LogP7.93
Rot. Bonds5

About (E)-3-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]-2-(3-fluorophenyl)prop-2-enenitrile

(E)-3-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]-2-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 126398125) has the molecular formula C26H16Cl2FNO and a molecular weight of 448.32 g/mol. Its IUPAC name is (E)-3-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]-2-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]-2-(3-fluorophenyl)prop-2-enenitrile
PubChem CID126398125
Molecular FormulaC26H16Cl2FNO
Molecular Weight448.32 g/mol
Exact Mass447.06
IUPAC Name(E)-3-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]-2-(3-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12)c1cccc(F)c1
InChIInChI=1S/C26H16Cl2FNO/c27-21-10-8-19(25(28)14-21)16-31-26-11-9-17-4-1-2-7-23(17)24(26)13-20(15-30)18-5-3-6-22(29)12-18/h1-14H,16H2/b20-13-
InChIKeyQWCFBWLIHJXNSG-MOSHPQCFSA-N
XLogP7.93
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.32
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396717
(E)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398458
(E)-2-(3-fluorophenyl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
CID 126393626
(E)-3-anthracen-9-yl-2-(3-fluorophenyl)prop-2-enenitrile
CID 126395674
2-(2-chlorophenyl)-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
CID 5252676
2-[[1-[2-cyano-2-(3-nitrophenyl)ethenyl]naphthalen-2-yl]oxymethyl]benzonitrile
CID 3331542
4-[1-cyano-2-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]benzoic acid
CID 3555032
2-[[4-bromo-2-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 2971737
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396639
(E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398869
(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396075
N-(3-chloro-4-methylphenyl)-1-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methanimine
CID 126223343

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]-2-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]-2-(3-fluorophenyl)prop-2-enenitrile (CID 126398125) is (E)-3-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]-2-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]-2-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]-2-(3-fluorophenyl)prop-2-enenitrile is N#C/C(=C/c1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12)c1cccc(F)c1.
What is the InChIKey of (E)-3-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]-2-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is QWCFBWLIHJXNSG-MOSHPQCFSA-N. The full InChI is InChI=1S/C26H16Cl2FNO/c27-21-10-8-19(25(28)14-21)16-31-26-11-9-17-4-1-2-7-23(17)24(26)13-20(15-30)18-5-3-6-22(29)12-18/h1-14H,16H2/b20-13-.
What are the key properties of (E)-3-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]-2-(3-fluorophenyl)prop-2-enenitrile?
(E)-3-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]-2-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 448.32 g/mol, XLogP of 7.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]-2-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 126398125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).