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

C27H17FN2O4 — CID 21381634

IUPAC(E)-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESN#C/C(=C\c1c(OCc2ccccc2F)ccc2ccccc12)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H17FN2O4/c28-25-11-4-2-7-20(25)17-34-26-13-12-18-6-1-3-10-23(18)24(26)15-21(16-29)27(31)19-8-5-9-22(14-19)30(32)33/h1-15H,17H2/b21-15+
InChIKeyYIOOSJJSTZFQMO-RCCKNPSSSA-N
MW452.44 g/mol
LogP6.26
Rot. Bonds7

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

(E)-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile (PubChem CID 21381634) has the molecular formula C27H17FN2O4 and a molecular weight of 452.44 g/mol. Its IUPAC name is (E)-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
PubChem CID21381634
Molecular FormulaC27H17FN2O4
Molecular Weight452.44 g/mol
Exact Mass452.12
IUPAC Name(E)-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESN#C/C(=C\c1c(OCc2ccccc2F)ccc2ccccc12)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H17FN2O4/c28-25-11-4-2-7-20(25)17-34-26-13-12-18-6-1-3-10-23(18)24(26)15-21(16-29)27(31)19-8-5-9-22(14-19)30(32)33/h1-15H,17H2/b21-15+
InChIKeyYIOOSJJSTZFQMO-RCCKNPSSSA-N
XLogP6.26
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.44
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3961593
(E)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381631
2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile
CID 21381707
(E)-2-(3-fluorophenyl)-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
CID 126393626
(E)-2-benzoyl-3-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
CID 21381904
(Z)-2-cyano-3-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126243061
3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 4275240
(E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6253729
(E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 21381687
(E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 21381704
ethyl 2-[3-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-2-methylindol-1-yl]acetate
CID 21381775

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile (CID 21381634) is (E)-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile is N#C/C(=C\c1c(OCc2ccccc2F)ccc2ccccc12)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The InChIKey is YIOOSJJSTZFQMO-RCCKNPSSSA-N. The full InChI is InChI=1S/C27H17FN2O4/c28-25-11-4-2-7-20(25)17-34-26-13-12-18-6-1-3-10-23(18)24(26)15-21(16-29)27(31)19-8-5-9-22(14-19)30(32)33/h1-15H,17H2/b21-15+.
What are the key properties of (E)-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
(E)-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile has a molecular weight of 452.44 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 21381634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).