(E)-2-(3-fluorophenyl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile

C26H17FN2O3 — CID 126393626

IUPAC(E)-2-(3-fluorophenyl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
SMILESN#C/C(=C/c1c(OCc2cccc([N+](=O)[O-])c2)ccc2ccccc12)c1cccc(F)c1
InChIInChI=1S/C26H17FN2O3/c27-22-8-4-7-20(14-22)21(16-28)15-25-24-10-2-1-6-19(24)11-12-26(25)32-17-18-5-3-9-23(13-18)29(30)31/h1-15H,17H2/b21-15-
InChIKeyAHRNTGFADPPUNH-QNGOZBTKSA-N
MW424.43 g/mol
LogP6.53
Rot. Bonds6

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

(E)-2-(3-fluorophenyl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile (PubChem CID 126393626) has the molecular formula C26H17FN2O3 and a molecular weight of 424.43 g/mol. Its IUPAC name is (E)-2-(3-fluorophenyl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3-fluorophenyl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
PubChem CID126393626
Molecular FormulaC26H17FN2O3
Molecular Weight424.43 g/mol
Exact Mass424.12
IUPAC Name(E)-2-(3-fluorophenyl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
SMILESN#C/C(=C/c1c(OCc2cccc([N+](=O)[O-])c2)ccc2ccccc12)c1cccc(F)c1
InChIInChI=1S/C26H17FN2O3/c27-22-8-4-7-20(14-22)21(16-28)15-25-24-10-2-1-6-19(24)11-12-26(25)32-17-18-5-3-9-23(13-18)29(30)31/h1-15H,17H2/b21-15-
InChIKeyAHRNTGFADPPUNH-QNGOZBTKSA-N
XLogP6.53
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.43
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

2-[[1-[2-cyano-2-(3-nitrophenyl)ethenyl]naphthalen-2-yl]oxymethyl]benzonitrile
CID 3331542
3-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3588953
3-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3448728
(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
CID 126396759
(E)-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381634
(E)-3-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398125
(E)-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549286
(Z)-2-cyano-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126243061
(E)-2-(3-fluorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126398663
(Z)-3-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 2222184
(Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 2201379
2-(2-chlorophenyl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3521578

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-fluorophenyl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(3-fluorophenyl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile (CID 126393626) is (E)-2-(3-fluorophenyl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3-fluorophenyl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(3-fluorophenyl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile is N#C/C(=C/c1c(OCc2cccc([N+](=O)[O-])c2)ccc2ccccc12)c1cccc(F)c1.
What is the InChIKey of (E)-2-(3-fluorophenyl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile?
The InChIKey is AHRNTGFADPPUNH-QNGOZBTKSA-N. The full InChI is InChI=1S/C26H17FN2O3/c27-22-8-4-7-20(14-22)21(16-28)15-25-24-10-2-1-6-19(24)11-12-26(25)32-17-18-5-3-9-23(13-18)29(30)31/h1-15H,17H2/b21-15-.
What are the key properties of (E)-2-(3-fluorophenyl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile?
(E)-2-(3-fluorophenyl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile has a molecular weight of 424.43 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-fluorophenyl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile is sourced from PubChem (CID 126393626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).