3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-4-oxobut-3-enoic acid

C18H15BrFNO3 — CID 163377882

IUPAC3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-4-oxobut-3-enoic acid
SMILESCc1cccc(C)c1N(C(=C=O)CC(=O)O)c1ccc(F)c(Br)c1
InChIInChI=1S/C18H15BrFNO3/c1-11-4-3-5-12(2)18(11)21(14(10-22)9-17(23)24)13-6-7-16(20)15(19)8-13/h3-8H,9H2,1-2H3,(H,23,24)
InChIKeyOHPBWJWDUIJAMN-UHFFFAOYSA-N
MW392.22 g/mol
LogP4.53
Rot. Bonds5

About 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-4-oxobut-3-enoic acid

3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-4-oxobut-3-enoic acid (PubChem CID 163377882) has the molecular formula C18H15BrFNO3 and a molecular weight of 392.22 g/mol. Its IUPAC name is 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-4-oxobut-3-enoic acid.

Molecular Properties

Compound Name3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-4-oxobut-3-enoic acid
PubChem CID163377882
Molecular FormulaC18H15BrFNO3
Molecular Weight392.22 g/mol
Exact Mass391.02
IUPAC Name3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-4-oxobut-3-enoic acid
SMILESCc1cccc(C)c1N(C(=C=O)CC(=O)O)c1ccc(F)c(Br)c1
InChIInChI=1S/C18H15BrFNO3/c1-11-4-3-5-12(2)18(11)21(14(10-22)9-17(23)24)13-6-7-16(20)15(19)8-13/h3-8H,9H2,1-2H3,(H,23,24)
InChIKeyOHPBWJWDUIJAMN-UHFFFAOYSA-N
XLogP4.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.22
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-4-oxobut-3-enoic acid?
The IUPAC name of 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-4-oxobut-3-enoic acid (CID 163377882) is 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-4-oxobut-3-enoic acid.
What is the SMILES notation for 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-4-oxobut-3-enoic acid?
The canonical SMILES for 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-4-oxobut-3-enoic acid is Cc1cccc(C)c1N(C(=C=O)CC(=O)O)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-4-oxobut-3-enoic acid?
The InChIKey is OHPBWJWDUIJAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFNO3/c1-11-4-3-5-12(2)18(11)21(14(10-22)9-17(23)24)13-6-7-16(20)15(19)8-13/h3-8H,9H2,1-2H3,(H,23,24).
What are the key properties of 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-4-oxobut-3-enoic acid?
3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-4-oxobut-3-enoic acid has a molecular weight of 392.22 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-N-(2,6-dimethylphenyl)-4-fluoroanilino)-4-oxobut-3-enoic acid is sourced from PubChem (CID 163377882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).