ethyl 3-(4-bromo-2-chloroanilino)-4-ethenyl-5-methylfuran-2-carboxylate

C16H15BrClNO3 — CID 163907489

IUPACethyl 3-(4-bromo-2-chloroanilino)-4-ethenyl-5-methylfuran-2-carboxylate
SMILESC=Cc1c(C)oc(C(=O)OCC)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C16H15BrClNO3/c1-4-11-9(3)22-15(16(20)21-5-2)14(11)19-13-7-6-10(17)8-12(13)18/h4,6-8,19H,1,5H2,2-3H3
InChIKeyQPFRZXRXFXAWDX-UHFFFAOYSA-N
MW384.66 g/mol
LogP5.57
Rot. Bonds5

About ethyl 3-(4-bromo-2-chloroanilino)-4-ethenyl-5-methylfuran-2-carboxylate

ethyl 3-(4-bromo-2-chloroanilino)-4-ethenyl-5-methylfuran-2-carboxylate (PubChem CID 163907489) has the molecular formula C16H15BrClNO3 and a molecular weight of 384.66 g/mol. Its IUPAC name is ethyl 3-(4-bromo-2-chloroanilino)-4-ethenyl-5-methylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-bromo-2-chloroanilino)-4-ethenyl-5-methylfuran-2-carboxylate
PubChem CID163907489
Molecular FormulaC16H15BrClNO3
Molecular Weight384.66 g/mol
Exact Mass382.99
IUPAC Nameethyl 3-(4-bromo-2-chloroanilino)-4-ethenyl-5-methylfuran-2-carboxylate
SMILESC=Cc1c(C)oc(C(=O)OCC)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C16H15BrClNO3/c1-4-11-9(3)22-15(16(20)21-5-2)14(11)19-13-7-6-10(17)8-12(13)18/h4,6-8,19H,1,5H2,2-3H3
InChIKeyQPFRZXRXFXAWDX-UHFFFAOYSA-N
XLogP5.57
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.66
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(2-chloro-4-methylanilino)furo[3,2-c]pyridine-2-carboxylate
CID 143636100
ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate
CID 757717
ethyl 3-amino-4-(5-bromo-2-chloroanilino)benzoate
CID 63423306
2-(4-bromo-2-chloroanilino)-2-(4-ethoxycarbonyloxy-5-methylfuran-2-yl)acetic acid
CID 68796497
ethyl 2-[(4-bromo-2-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537647
N-(4-bromo-2-chlorophenyl)-2-ethylbutanamide
CID 17312049
methyl (2Z,4E)-5-amino-3-(4-bromo-2-chloroanilino)-2-ethenyl-4-methylhexa-2,4-dienoate
CID 143014668
ethyl 2-(5-bromo-2-chloroanilino)-1,3-thiazole-4-carboxylate
CID 80568492
methyl 2-(4-bromo-2-chloroanilino)butanoate
CID 115352382
ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
CID 123486915
ethyl 5-amino-2-(2,4-dibromoanilino)benzoate
CID 63423028
ethyl 5-amino-2-(2-bromo-3-chloroanilino)benzoate
CID 103481240

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromo-2-chloroanilino)-4-ethenyl-5-methylfuran-2-carboxylate?
The IUPAC name of ethyl 3-(4-bromo-2-chloroanilino)-4-ethenyl-5-methylfuran-2-carboxylate (CID 163907489) is ethyl 3-(4-bromo-2-chloroanilino)-4-ethenyl-5-methylfuran-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-bromo-2-chloroanilino)-4-ethenyl-5-methylfuran-2-carboxylate?
The canonical SMILES for ethyl 3-(4-bromo-2-chloroanilino)-4-ethenyl-5-methylfuran-2-carboxylate is C=Cc1c(C)oc(C(=O)OCC)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of ethyl 3-(4-bromo-2-chloroanilino)-4-ethenyl-5-methylfuran-2-carboxylate?
The InChIKey is QPFRZXRXFXAWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO3/c1-4-11-9(3)22-15(16(20)21-5-2)14(11)19-13-7-6-10(17)8-12(13)18/h4,6-8,19H,1,5H2,2-3H3.
What are the key properties of ethyl 3-(4-bromo-2-chloroanilino)-4-ethenyl-5-methylfuran-2-carboxylate?
ethyl 3-(4-bromo-2-chloroanilino)-4-ethenyl-5-methylfuran-2-carboxylate has a molecular weight of 384.66 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromo-2-chloroanilino)-4-ethenyl-5-methylfuran-2-carboxylate is sourced from PubChem (CID 163907489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).