methyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

C22H20BrNO6 — CID 995040

IUPACmethyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(Br)cc2)o1
InChIInChI=1S/C22H20BrNO6/c1-27-22(26)20-19(18-15(25)3-2-4-16(18)30-21(20)24)17-10-9-14(29-17)11-28-13-7-5-12(23)6-8-13/h5-10,19H,2-4,11,24H2,1H3/t19-/m1/s1
InChIKeyOOFFREDBQXTZBD-LJQANCHMSA-N
MW474.31 g/mol
LogP4.09
Rot. Bonds5

About methyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

methyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 995040) has the molecular formula C22H20BrNO6 and a molecular weight of 474.31 g/mol. Its IUPAC name is methyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID995040
Molecular FormulaC22H20BrNO6
Molecular Weight474.31 g/mol
Exact Mass473.05
IUPAC Namemethyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(Br)cc2)o1
InChIInChI=1S/C22H20BrNO6/c1-27-22(26)20-19(18-15(25)3-2-4-16(18)30-21(20)24)17-10-9-14(29-17)11-28-13-7-5-12(23)6-8-13/h5-10,19H,2-4,11,24H2,1H3/t19-/m1/s1
InChIKeyOOFFREDBQXTZBD-LJQANCHMSA-N
XLogP4.09
TPSA100.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate with MolForge

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Related Compounds

ethyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 51389683
methyl (4S)-2-amino-4-[4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126134789
methyl (4S)-2-amino-4-[4-[(4-iodophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126130755
methyl (4S)-2-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126139129
methyl (4R)-2-amino-4-[4-[(4-iodophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126130758
methyl (4R)-2-amino-4-[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126131949
methyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 679293
methyl (4S)-6-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1226230
methyl (4S)-2-amino-5-oxo-4-(4-prop-2-ynoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 41005896
methyl (4R)-2-amino-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126143708
methyl (4R)-2-amino-4-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126147377
methyl (4S)-2-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126133854

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of methyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 995040) is methyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for methyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for methyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(Br)cc2)o1.
What is the InChIKey of methyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is OOFFREDBQXTZBD-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20BrNO6/c1-27-22(26)20-19(18-15(25)3-2-4-16(18)30-21(20)24)17-10-9-14(29-17)11-28-13-7-5-12(23)6-8-13/h5-10,19H,2-4,11,24H2,1H3/t19-/m1/s1.
What are the key properties of methyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
methyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 474.31 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 995040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).