methyl 5-[(4-bromo-2,6-dichloroanilino)methyl]-2-methylfuran-3-carboxylate

C14H12BrCl2NO3 — CID 43773757

IUPACmethyl 5-[(4-bromo-2,6-dichloroanilino)methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNc2c(Cl)cc(Br)cc2Cl)oc1C
InChIInChI=1S/C14H12BrCl2NO3/c1-7-10(14(19)20-2)5-9(21-7)6-18-13-11(16)3-8(15)4-12(13)17/h3-5,18H,6H2,1-2H3
InChIKeyMTXZBQHHNKEWTA-UHFFFAOYSA-N
MW393.06 g/mol
LogP5.06
Rot. Bonds4

About methyl 5-[(4-bromo-2,6-dichloroanilino)methyl]-2-methylfuran-3-carboxylate

methyl 5-[(4-bromo-2,6-dichloroanilino)methyl]-2-methylfuran-3-carboxylate (PubChem CID 43773757) has the molecular formula C14H12BrCl2NO3 and a molecular weight of 393.06 g/mol. Its IUPAC name is methyl 5-[(4-bromo-2,6-dichloroanilino)methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-bromo-2,6-dichloroanilino)methyl]-2-methylfuran-3-carboxylate
PubChem CID43773757
Molecular FormulaC14H12BrCl2NO3
Molecular Weight393.06 g/mol
Exact Mass390.94
IUPAC Namemethyl 5-[(4-bromo-2,6-dichloroanilino)methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CNc2c(Cl)cc(Br)cc2Cl)oc1C
InChIInChI=1S/C14H12BrCl2NO3/c1-7-10(14(19)20-2)5-9(21-7)6-18-13-11(16)3-8(15)4-12(13)17/h3-5,18H,6H2,1-2H3
InChIKeyMTXZBQHHNKEWTA-UHFFFAOYSA-N
XLogP5.06
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.06
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-bromo-2,6-dichloroanilino)methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[(4-bromo-2,6-dichloroanilino)methyl]-2-methylfuran-3-carboxylate (CID 43773757) is methyl 5-[(4-bromo-2,6-dichloroanilino)methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(4-bromo-2,6-dichloroanilino)methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[(4-bromo-2,6-dichloroanilino)methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CNc2c(Cl)cc(Br)cc2Cl)oc1C.
What is the InChIKey of methyl 5-[(4-bromo-2,6-dichloroanilino)methyl]-2-methylfuran-3-carboxylate?
The InChIKey is MTXZBQHHNKEWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl2NO3/c1-7-10(14(19)20-2)5-9(21-7)6-18-13-11(16)3-8(15)4-12(13)17/h3-5,18H,6H2,1-2H3.
What are the key properties of methyl 5-[(4-bromo-2,6-dichloroanilino)methyl]-2-methylfuran-3-carboxylate?
methyl 5-[(4-bromo-2,6-dichloroanilino)methyl]-2-methylfuran-3-carboxylate has a molecular weight of 393.06 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-bromo-2,6-dichloroanilino)methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 43773757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).