[4-chloro-3-(3,4-dimethylanilino)-5-oxo-2H-furan-2-yl] 2-bromobenzoate

C19H15BrClNO4 — CID 46499665

IUPAC[4-chloro-3-(3,4-dimethylanilino)-5-oxo-2H-furan-2-yl] 2-bromobenzoate
SMILESCc1ccc(NC2=C(Cl)C(=O)OC2OC(=O)c2ccccc2Br)cc1C
InChIInChI=1S/C19H15BrClNO4/c1-10-7-8-12(9-11(10)2)22-16-15(21)18(24)26-19(16)25-17(23)13-5-3-4-6-14(13)20/h3-9,19,22H,1-2H3
InChIKeyYIZJHCZFWNJNNB-UHFFFAOYSA-N
MW436.69 g/mol
LogP4.67
Rot. Bonds4

About [4-chloro-3-(3,4-dimethylanilino)-5-oxo-2H-furan-2-yl] 2-bromobenzoate

[4-chloro-3-(3,4-dimethylanilino)-5-oxo-2H-furan-2-yl] 2-bromobenzoate (PubChem CID 46499665) has the molecular formula C19H15BrClNO4 and a molecular weight of 436.69 g/mol. Its IUPAC name is [4-chloro-3-(3,4-dimethylanilino)-5-oxo-2H-furan-2-yl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-chloro-3-(3,4-dimethylanilino)-5-oxo-2H-furan-2-yl] 2-bromobenzoate
PubChem CID46499665
Molecular FormulaC19H15BrClNO4
Molecular Weight436.69 g/mol
Exact Mass434.99
IUPAC Name[4-chloro-3-(3,4-dimethylanilino)-5-oxo-2H-furan-2-yl] 2-bromobenzoate
SMILESCc1ccc(NC2=C(Cl)C(=O)OC2OC(=O)c2ccccc2Br)cc1C
InChIInChI=1S/C19H15BrClNO4/c1-10-7-8-12(9-11(10)2)22-16-15(21)18(24)26-19(16)25-17(23)13-5-3-4-6-14(13)20/h3-9,19,22H,1-2H3
InChIKeyYIZJHCZFWNJNNB-UHFFFAOYSA-N
XLogP4.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.69
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-chloro-3-(3-hydroxyanilino)-5-oxo-2H-furan-2-yl] 2-bromobenzoate
CID 46499779
[(2R)-4-chloro-5-oxo-3-(4-phenoxyanilino)-2H-furan-2-yl] 2-methylbenzoate
CID 40733292
[(2S)-4-chloro-3-(4-methylanilino)-5-oxo-2H-furan-2-yl] benzoate
CID 7515448
4-[[(2S)-4-chloro-2-(2-fluorobenzoyl)oxy-5-oxo-2H-furan-3-yl]amino]benzoic acid
CID 92538899
[(2R)-4-chloro-3-(3-methoxyanilino)-5-oxo-2H-furan-2-yl] furan-2-carboxylate
CID 98120064
(2-bromobenzoyl) 2-chlorobenzoate
CID 88812522
2-bromo-N-(4-bromo-3-methylphenyl)benzamide
CID 2505928
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 2624004
2-bromo-N-(3-hydroxy-4-methylphenyl)benzamide
CID 837189
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775249
(2-bromophenyl)-(3-chloro-4-methylphenyl)methanone
CID 24723106
(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3,4-dimethylanilino)-4-oxobutanoic acid
CID 126389362

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(3,4-dimethylanilino)-5-oxo-2H-furan-2-yl] 2-bromobenzoate?
The IUPAC name of [4-chloro-3-(3,4-dimethylanilino)-5-oxo-2H-furan-2-yl] 2-bromobenzoate (CID 46499665) is [4-chloro-3-(3,4-dimethylanilino)-5-oxo-2H-furan-2-yl] 2-bromobenzoate.
What is the SMILES notation for [4-chloro-3-(3,4-dimethylanilino)-5-oxo-2H-furan-2-yl] 2-bromobenzoate?
The canonical SMILES for [4-chloro-3-(3,4-dimethylanilino)-5-oxo-2H-furan-2-yl] 2-bromobenzoate is Cc1ccc(NC2=C(Cl)C(=O)OC2OC(=O)c2ccccc2Br)cc1C.
What is the InChIKey of [4-chloro-3-(3,4-dimethylanilino)-5-oxo-2H-furan-2-yl] 2-bromobenzoate?
The InChIKey is YIZJHCZFWNJNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClNO4/c1-10-7-8-12(9-11(10)2)22-16-15(21)18(24)26-19(16)25-17(23)13-5-3-4-6-14(13)20/h3-9,19,22H,1-2H3.
What are the key properties of [4-chloro-3-(3,4-dimethylanilino)-5-oxo-2H-furan-2-yl] 2-bromobenzoate?
[4-chloro-3-(3,4-dimethylanilino)-5-oxo-2H-furan-2-yl] 2-bromobenzoate has a molecular weight of 436.69 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(3,4-dimethylanilino)-5-oxo-2H-furan-2-yl] 2-bromobenzoate is sourced from PubChem (CID 46499665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).