4-[(1E)-3-(3-bromo-2-hydroxyphenyl)-4-oxobuta-1,3-dienyl]-3-fluorobenzonitrile

C17H9BrFNO2 — CID 176520503

IUPAC4-[(1E)-3-(3-bromo-2-hydroxyphenyl)-4-oxobuta-1,3-dienyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(/C=C/C(=C=O)c2cccc(Br)c2O)c(F)c1
InChIInChI=1S/C17H9BrFNO2/c18-15-3-1-2-14(17(15)22)13(10-21)7-6-12-5-4-11(9-20)8-16(12)19/h1-8,22H/b7-6+
InChIKeyGRUMERJKRVYNJX-VOTSOKGWSA-N
MW358.17 g/mol
LogP4.09
Rot. Bonds3

About 4-[(1E)-3-(3-bromo-2-hydroxyphenyl)-4-oxobuta-1,3-dienyl]-3-fluorobenzonitrile

4-[(1E)-3-(3-bromo-2-hydroxyphenyl)-4-oxobuta-1,3-dienyl]-3-fluorobenzonitrile (PubChem CID 176520503) has the molecular formula C17H9BrFNO2 and a molecular weight of 358.17 g/mol. Its IUPAC name is 4-[(1E)-3-(3-bromo-2-hydroxyphenyl)-4-oxobuta-1,3-dienyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(1E)-3-(3-bromo-2-hydroxyphenyl)-4-oxobuta-1,3-dienyl]-3-fluorobenzonitrile
PubChem CID176520503
Molecular FormulaC17H9BrFNO2
Molecular Weight358.17 g/mol
Exact Mass356.98
IUPAC Name4-[(1E)-3-(3-bromo-2-hydroxyphenyl)-4-oxobuta-1,3-dienyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(/C=C/C(=C=O)c2cccc(Br)c2O)c(F)c1
InChIInChI=1S/C17H9BrFNO2/c18-15-3-1-2-14(17(15)22)13(10-21)7-6-12-5-4-11(9-20)8-16(12)19/h1-8,22H/b7-6+
InChIKeyGRUMERJKRVYNJX-VOTSOKGWSA-N
XLogP4.09
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.17
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-bromoethenyl]-3-fluorobenzonitrile
CID 165471193
3-fluoro-4-[(1E,3E)-4-hydroxybuta-1,3-dienyl]benzonitrile
CID 21336692
4-[(E)-4-[(E)-2-(4-cyano-2-fluorophenyl)ethenyl]sulfonyl-3-oxobut-1-enyl]-3-fluorobenzonitrile
CID 11502169
(E)-2-(4-cyano-2-fluorophenyl)-N-[(E)-2-(4-cyano-2-fluorophenyl)ethenyl]sulfonylethenesulfonamide
CID 11524889
(E)-3-(2-bromo-5-cyanophenyl)prop-2-enoic acid
CID 118997820
methyl 4-(4-cyano-2-fluorophenyl)but-3-enoate
CID 170500893
3-bromo-N-(2-bromo-4-cyanophenyl)-2-fluorobenzamide
CID 106544569
3-bromo-2-hydroxybenzoic acid
CID 520927
3-bromo-4-formylbenzonitrile
CID 20510518
S-[4-(4-cyano-2-fluorophenyl)but-3-enyl] ethanethioate
CID 170480115
N-[4-(4-cyano-2-fluorophenyl)but-3-enyl]acetamide
CID 170488674
(E)-4-(3-bromo-2-hydroxyphenyl)but-3-en-2-one
CID 147171845

Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-3-(3-bromo-2-hydroxyphenyl)-4-oxobuta-1,3-dienyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(1E)-3-(3-bromo-2-hydroxyphenyl)-4-oxobuta-1,3-dienyl]-3-fluorobenzonitrile (CID 176520503) is 4-[(1E)-3-(3-bromo-2-hydroxyphenyl)-4-oxobuta-1,3-dienyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(1E)-3-(3-bromo-2-hydroxyphenyl)-4-oxobuta-1,3-dienyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(1E)-3-(3-bromo-2-hydroxyphenyl)-4-oxobuta-1,3-dienyl]-3-fluorobenzonitrile is N#Cc1ccc(/C=C/C(=C=O)c2cccc(Br)c2O)c(F)c1.
What is the InChIKey of 4-[(1E)-3-(3-bromo-2-hydroxyphenyl)-4-oxobuta-1,3-dienyl]-3-fluorobenzonitrile?
The InChIKey is GRUMERJKRVYNJX-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H9BrFNO2/c18-15-3-1-2-14(17(15)22)13(10-21)7-6-12-5-4-11(9-20)8-16(12)19/h1-8,22H/b7-6+.
What are the key properties of 4-[(1E)-3-(3-bromo-2-hydroxyphenyl)-4-oxobuta-1,3-dienyl]-3-fluorobenzonitrile?
4-[(1E)-3-(3-bromo-2-hydroxyphenyl)-4-oxobuta-1,3-dienyl]-3-fluorobenzonitrile has a molecular weight of 358.17 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-3-(3-bromo-2-hydroxyphenyl)-4-oxobuta-1,3-dienyl]-3-fluorobenzonitrile is sourced from PubChem (CID 176520503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).