3-(4-bromo-2-chloroanilino)-1-(5-methylfuran-2-yl)prop-2-en-1-one

C14H11BrClNO2 — CID 891695

IUPAC3-(4-bromo-2-chloroanilino)-1-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=CNc2ccc(Br)cc2Cl)o1
InChIInChI=1S/C14H11BrClNO2/c1-9-2-5-14(19-9)13(18)6-7-17-12-4-3-10(15)8-11(12)16/h2-8,17H,1H3
InChIKeyFKSRKCIBOKTMHH-UHFFFAOYSA-N
MW340.60 g/mol
LogP4.81
Rot. Bonds4

About 3-(4-bromo-2-chloroanilino)-1-(5-methylfuran-2-yl)prop-2-en-1-one

3-(4-bromo-2-chloroanilino)-1-(5-methylfuran-2-yl)prop-2-en-1-one (PubChem CID 891695) has the molecular formula C14H11BrClNO2 and a molecular weight of 340.60 g/mol. Its IUPAC name is 3-(4-bromo-2-chloroanilino)-1-(5-methylfuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-bromo-2-chloroanilino)-1-(5-methylfuran-2-yl)prop-2-en-1-one
PubChem CID891695
Molecular FormulaC14H11BrClNO2
Molecular Weight340.60 g/mol
Exact Mass338.97
IUPAC Name3-(4-bromo-2-chloroanilino)-1-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=CNc2ccc(Br)cc2Cl)o1
InChIInChI=1S/C14H11BrClNO2/c1-9-2-5-14(19-9)13(18)6-7-17-12-4-3-10(15)8-11(12)16/h2-8,17H,1H3
InChIKeyFKSRKCIBOKTMHH-UHFFFAOYSA-N
XLogP4.81
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.60
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chloro-4-methylanilino)prop-2-enoic acid
CID 103236417
N-(2-amino-4-bromophenyl)-5-methylfuran-2-carboxamide
CID 43130501
(Z)-3-(2,4-dichloroanilino)-1-(4-ethylphenyl)prop-2-en-1-one
CID 18528061
3-(4-bromo-2-fluoroanilino)-1-(4-ethylphenyl)prop-2-en-1-one
CID 4012700
(E)-3-(4-bromo-2-fluoroanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 51045921
N-(4-bromo-2-chlorophenyl)-2-(4-bromophenyl)acetamide
CID 7924446
methyl (Z)-3-(2,4-dichloroanilino)prop-2-enoate
CID 134105159
4-bromo-2-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 54933050
(E)-3-(2-bromo-4-methylanilino)-1-thiophen-2-ylprop-2-en-1-one;(E)-4-(2-chloro-4-methylphenyl)-1-(furan-2-yl)but-2-en-1-one;(E)-4-(2-chloro-4-methylphenyl)-1-(5-methylfuran-2-yl)but-2-en-1-one;(E)-4-(2-chloro-4-methylphenyl)-1-phenylbut-2-en-1-one;(E)-3-(2,5-dimethylanilino)-1-phenylprop-2-en-1-one;(E)-3-(2-methylanilino)-1-phenylprop-2-en-1-one
CID 158480663
1-(4-bromo-2-chlorophenyl)-3-methylurea
CID 21161446
3-(2-hydroxyphenyl)-1-(5-methylfuran-2-yl)prop-2-en-1-one
CID 75629597
N-(4-bromo-2-methylphenyl)-5-chloro-1-benzofuran-2-carboxamide
CID 9159182

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chloroanilino)-1-(5-methylfuran-2-yl)prop-2-en-1-one?
The IUPAC name of 3-(4-bromo-2-chloroanilino)-1-(5-methylfuran-2-yl)prop-2-en-1-one (CID 891695) is 3-(4-bromo-2-chloroanilino)-1-(5-methylfuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-bromo-2-chloroanilino)-1-(5-methylfuran-2-yl)prop-2-en-1-one?
The canonical SMILES for 3-(4-bromo-2-chloroanilino)-1-(5-methylfuran-2-yl)prop-2-en-1-one is Cc1ccc(C(=O)C=CNc2ccc(Br)cc2Cl)o1.
What is the InChIKey of 3-(4-bromo-2-chloroanilino)-1-(5-methylfuran-2-yl)prop-2-en-1-one?
The InChIKey is FKSRKCIBOKTMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO2/c1-9-2-5-14(19-9)13(18)6-7-17-12-4-3-10(15)8-11(12)16/h2-8,17H,1H3.
What are the key properties of 3-(4-bromo-2-chloroanilino)-1-(5-methylfuran-2-yl)prop-2-en-1-one?
3-(4-bromo-2-chloroanilino)-1-(5-methylfuran-2-yl)prop-2-en-1-one has a molecular weight of 340.60 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chloroanilino)-1-(5-methylfuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 891695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).