methyl 2-bromo-3-[4-hydroxy-2-(methylamino)-5-phenylfuran-3-yl]benzoate

C19H16BrNO4 — CID 54121663

IUPACmethyl 2-bromo-3-[4-hydroxy-2-(methylamino)-5-phenylfuran-3-yl]benzoate
SMILESCNc1oc(-c2ccccc2)c(O)c1-c1cccc(C(=O)OC)c1Br
InChIInChI=1S/C19H16BrNO4/c1-21-18-14(12-9-6-10-13(15(12)20)19(23)24-2)16(22)17(25-18)11-7-4-3-5-8-11/h3-10,21-22H,1-2H3
InChIKeyNODJOKJELPGXCV-UHFFFAOYSA-N
MW402.24 g/mol
LogP4.91
Rot. Bonds4

About methyl 2-bromo-3-[4-hydroxy-2-(methylamino)-5-phenylfuran-3-yl]benzoate

methyl 2-bromo-3-[4-hydroxy-2-(methylamino)-5-phenylfuran-3-yl]benzoate (PubChem CID 54121663) has the molecular formula C19H16BrNO4 and a molecular weight of 402.24 g/mol. Its IUPAC name is methyl 2-bromo-3-[4-hydroxy-2-(methylamino)-5-phenylfuran-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[4-hydroxy-2-(methylamino)-5-phenylfuran-3-yl]benzoate
PubChem CID54121663
Molecular FormulaC19H16BrNO4
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Namemethyl 2-bromo-3-[4-hydroxy-2-(methylamino)-5-phenylfuran-3-yl]benzoate
SMILESCNc1oc(-c2ccccc2)c(O)c1-c1cccc(C(=O)OC)c1Br
InChIInChI=1S/C19H16BrNO4/c1-21-18-14(12-9-6-10-13(15(12)20)19(23)24-2)16(22)17(25-18)11-7-4-3-5-8-11/h3-10,21-22H,1-2H3
InChIKeyNODJOKJELPGXCV-UHFFFAOYSA-N
XLogP4.91
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 3-(2-amino-4-hydroxy-5-phenylfuran-3-yl)benzoate
CID 54314926
methyl 2-bromo-6-phenylbenzoate
CID 13352656
4-(3-bromo-2-ethylphenyl)-5-(methylamino)-2-naphthalen-1-ylfuran-3-ol
CID 54179756
methyl 3-[(2-bromobenzoyl)amino]-2-hydroxybenzoate
CID 108768060
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 5-tert-butyl-2-phenylfuran-3-carboxylate
CID 14321437
methyl 2-isocyano-3-phenylbenzoate
CID 71497474
methyl 2-(3-phenyl-1,2-oxazol-5-yl)benzoate
CID 12789637
methyl 3-methyl-2-[2-(3-phenylphenyl)phenyl]benzoate
CID 154647076
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2,5-dihydroxy-4-phenylbenzoate
CID 166444407

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[4-hydroxy-2-(methylamino)-5-phenylfuran-3-yl]benzoate?
The IUPAC name of methyl 2-bromo-3-[4-hydroxy-2-(methylamino)-5-phenylfuran-3-yl]benzoate (CID 54121663) is methyl 2-bromo-3-[4-hydroxy-2-(methylamino)-5-phenylfuran-3-yl]benzoate.
What is the SMILES notation for methyl 2-bromo-3-[4-hydroxy-2-(methylamino)-5-phenylfuran-3-yl]benzoate?
The canonical SMILES for methyl 2-bromo-3-[4-hydroxy-2-(methylamino)-5-phenylfuran-3-yl]benzoate is CNc1oc(-c2ccccc2)c(O)c1-c1cccc(C(=O)OC)c1Br.
What is the InChIKey of methyl 2-bromo-3-[4-hydroxy-2-(methylamino)-5-phenylfuran-3-yl]benzoate?
The InChIKey is NODJOKJELPGXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4/c1-21-18-14(12-9-6-10-13(15(12)20)19(23)24-2)16(22)17(25-18)11-7-4-3-5-8-11/h3-10,21-22H,1-2H3.
What are the key properties of methyl 2-bromo-3-[4-hydroxy-2-(methylamino)-5-phenylfuran-3-yl]benzoate?
methyl 2-bromo-3-[4-hydroxy-2-(methylamino)-5-phenylfuran-3-yl]benzoate has a molecular weight of 402.24 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[4-hydroxy-2-(methylamino)-5-phenylfuran-3-yl]benzoate is sourced from PubChem (CID 54121663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).