4-[(E)-2-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1-cyanoethenyl]benzonitrile

C28H19BrN2O2 — CID 126372283

IUPAC4-[(E)-2-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1-cyanoethenyl]benzonitrile
SMILESCOc1cc(/C=C(/C#N)c2ccc(C#N)cc2)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C28H19BrN2O2/c1-32-27-15-20(13-24(17-31)21-11-9-19(16-30)10-12-21)14-26(29)28(27)33-18-23-7-4-6-22-5-2-3-8-25(22)23/h2-15H,18H2,1H3/b24-13-
InChIKeyGSCPSSABPXJTKI-CFRMEGHHSA-N
MW495.38 g/mol
LogP7.13
Rot. Bonds6

About 4-[(E)-2-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1-cyanoethenyl]benzonitrile

4-[(E)-2-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1-cyanoethenyl]benzonitrile (PubChem CID 126372283) has the molecular formula C28H19BrN2O2 and a molecular weight of 495.38 g/mol. Its IUPAC name is 4-[(E)-2-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1-cyanoethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1-cyanoethenyl]benzonitrile
PubChem CID126372283
Molecular FormulaC28H19BrN2O2
Molecular Weight495.38 g/mol
Exact Mass494.06
IUPAC Name4-[(E)-2-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1-cyanoethenyl]benzonitrile
SMILESCOc1cc(/C=C(/C#N)c2ccc(C#N)cc2)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C28H19BrN2O2/c1-32-27-15-20(13-24(17-31)21-11-9-19(16-30)10-12-21)14-26(29)28(27)33-18-23-7-4-6-22-5-2-3-8-25(22)23/h2-15H,18H2,1H3/b24-13-
InChIKeyGSCPSSABPXJTKI-CFRMEGHHSA-N
XLogP7.13
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.38
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(1H-benzimidazol-2-yl)-3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 4057868
3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)benzonitrile
CID 22688048
4-[(Z)-2-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-1-cyanoethenyl]benzonitrile
CID 2223135
(E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398869
(Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652279
4-[[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126077717
2-(2-chlorophenyl)-3-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 4261726
(E)-3-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126377301
4-[[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenoxy]methyl]benzonitrile
CID 2947260
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652283
(E)-3-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374958
(E)-3-[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126217122

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1-cyanoethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1-cyanoethenyl]benzonitrile (CID 126372283) is 4-[(E)-2-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1-cyanoethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1-cyanoethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1-cyanoethenyl]benzonitrile is COc1cc(/C=C(/C#N)c2ccc(C#N)cc2)cc(Br)c1OCc1cccc2ccccc12.
What is the InChIKey of 4-[(E)-2-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1-cyanoethenyl]benzonitrile?
The InChIKey is GSCPSSABPXJTKI-CFRMEGHHSA-N. The full InChI is InChI=1S/C28H19BrN2O2/c1-32-27-15-20(13-24(17-31)21-11-9-19(16-30)10-12-21)14-26(29)28(27)33-18-23-7-4-6-22-5-2-3-8-25(22)23/h2-15H,18H2,1H3/b24-13-.
What are the key properties of 4-[(E)-2-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1-cyanoethenyl]benzonitrile?
4-[(E)-2-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1-cyanoethenyl]benzonitrile has a molecular weight of 495.38 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1-cyanoethenyl]benzonitrile is sourced from PubChem (CID 126372283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).