3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile

C27H19BrFNO2 — CID 3481131

IUPAC3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccccc2F)c(Br)cc1OCc1cccc2ccccc12
InChIInChI=1S/C27H19BrFNO2/c1-31-26-14-20(13-21(16-30)23-11-4-5-12-25(23)29)24(28)15-27(26)32-17-19-9-6-8-18-7-2-3-10-22(18)19/h2-15H,17H2,1H3
InChIKeyASKCUZGVPPENCL-UHFFFAOYSA-N
MW488.36 g/mol
LogP7.39
Rot. Bonds6

About 3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile

3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 3481131) has the molecular formula C27H19BrFNO2 and a molecular weight of 488.36 g/mol. Its IUPAC name is 3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
PubChem CID3481131
Molecular FormulaC27H19BrFNO2
Molecular Weight488.36 g/mol
Exact Mass487.06
IUPAC Name3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2ccccc2F)c(Br)cc1OCc1cccc2ccccc12
InChIInChI=1S/C27H19BrFNO2/c1-31-26-14-20(13-21(16-30)23-11-4-5-12-25(23)29)24(28)15-27(26)32-17-19-9-6-8-18-7-2-3-10-22(18)19/h2-15H,17H2,1H3
InChIKeyASKCUZGVPPENCL-UHFFFAOYSA-N
XLogP7.39
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.36
LogP ≤ 57.39
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile (CID 3481131) is 3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile is COc1cc(C=C(C#N)c2ccccc2F)c(Br)cc1OCc1cccc2ccccc12.
What is the InChIKey of 3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is ASKCUZGVPPENCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrFNO2/c1-31-26-14-20(13-21(16-30)23-11-4-5-12-25(23)29)24(28)15-27(26)32-17-19-9-6-8-18-7-2-3-10-22(18)19/h2-15H,17H2,1H3.
What are the key properties of 3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 488.36 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3481131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).