4-[(Z)-2-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoate

C24H16BrFNO4- — CID 2238555

IUPAC4-[(Z)-2-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoate
SMILESCOc1cc(/C=C(\C#N)c2ccc(C(=O)[O-])cc2)cc(Br)c1OCc1cccc(F)c1
InChIInChI=1S/C24H17BrFNO4/c1-30-22-12-16(9-19(13-27)17-5-7-18(8-6-17)24(28)29)11-21(25)23(22)31-14-15-3-2-4-20(26)10-15/h2-12H,14H2,1H3,(H,28,29)/p-1/b19-9+
InChIKeyMSNFZUXHLFAPPF-DJKKODMXSA-M
MW481.30 g/mol
LogP4.60
Rot. Bonds7

About 4-[(Z)-2-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoate

4-[(Z)-2-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoate (PubChem CID 2238555) has the molecular formula C24H16BrFNO4- and a molecular weight of 481.30 g/mol. Its IUPAC name is 4-[(Z)-2-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoate.

Molecular Properties

Compound Name4-[(Z)-2-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoate
PubChem CID2238555
Molecular FormulaC24H16BrFNO4-
Molecular Weight481.30 g/mol
Exact Mass480.03
IUPAC Name4-[(Z)-2-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoate
SMILESCOc1cc(/C=C(\C#N)c2ccc(C(=O)[O-])cc2)cc(Br)c1OCc1cccc(F)c1
InChIInChI=1S/C24H17BrFNO4/c1-30-22-12-16(9-19(13-27)17-5-7-18(8-6-17)24(28)29)11-21(25)23(22)31-14-15-3-2-4-20(26)10-15/h2-12H,14H2,1H3,(H,28,29)/p-1/b19-9+
InChIKeyMSNFZUXHLFAPPF-DJKKODMXSA-M
XLogP4.60
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.30
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[(Z)-2-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoate?
The IUPAC name of 4-[(Z)-2-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoate (CID 2238555) is 4-[(Z)-2-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoate.
What is the SMILES notation for 4-[(Z)-2-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoate?
The canonical SMILES for 4-[(Z)-2-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoate is COc1cc(/C=C(\C#N)c2ccc(C(=O)[O-])cc2)cc(Br)c1OCc1cccc(F)c1.
What is the InChIKey of 4-[(Z)-2-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoate?
The InChIKey is MSNFZUXHLFAPPF-DJKKODMXSA-M. The full InChI is InChI=1S/C24H17BrFNO4/c1-30-22-12-16(9-19(13-27)17-5-7-18(8-6-17)24(28)29)11-21(25)23(22)31-14-15-3-2-4-20(26)10-15/h2-12H,14H2,1H3,(H,28,29)/p-1/b19-9+.
What are the key properties of 4-[(Z)-2-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoate?
4-[(Z)-2-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoate has a molecular weight of 481.30 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoate is sourced from PubChem (CID 2238555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).