methyl (4R)-2-amino-4-[2-[(4-bromophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carboxylate

C24H20BrNO5 — CID 988843

IUPACmethyl (4R)-2-amino-4-[2-[(4-bromophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2cc(O)ccc2[C@H]1c1ccccc1OCc1ccc(Br)cc1
InChIInChI=1S/C24H20BrNO5/c1-29-24(28)22-21(18-11-10-16(27)12-20(18)31-23(22)26)17-4-2-3-5-19(17)30-13-14-6-8-15(25)9-7-14/h2-12,21,27H,13,26H2,1H3/t21-/m1/s1
InChIKeyBLLXMIKUMHJWJT-OAQYLSRUSA-N
MW482.33 g/mol
LogP4.60
Rot. Bonds5

About methyl (4R)-2-amino-4-[2-[(4-bromophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carboxylate

methyl (4R)-2-amino-4-[2-[(4-bromophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carboxylate (PubChem CID 988843) has the molecular formula C24H20BrNO5 and a molecular weight of 482.33 g/mol. Its IUPAC name is methyl (4R)-2-amino-4-[2-[(4-bromophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-amino-4-[2-[(4-bromophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carboxylate
PubChem CID988843
Molecular FormulaC24H20BrNO5
Molecular Weight482.33 g/mol
Exact Mass481.05
IUPAC Namemethyl (4R)-2-amino-4-[2-[(4-bromophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2cc(O)ccc2[C@H]1c1ccccc1OCc1ccc(Br)cc1
InChIInChI=1S/C24H20BrNO5/c1-29-24(28)22-21(18-11-10-16(27)12-20(18)31-23(22)26)17-4-2-3-5-19(17)30-13-14-6-8-15(25)9-7-14/h2-12,21,27H,13,26H2,1H3/t21-/m1/s1
InChIKeyBLLXMIKUMHJWJT-OAQYLSRUSA-N
XLogP4.60
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 5079449
methyl (4S)-2-amino-4-[2-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126135140
methyl 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
CID 15100211
methyl (4R)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 40803460
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-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126133854
methyl 5-amino-2-[(4-bromophenyl)methoxy]benzoate
CID 82824196
(4R)-2-amino-4-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126138335
ethyl 2-amino-7-hydroxy-4-(4-methoxyphenyl)-4H-chromene-3-carboxylate
CID 3326186
methyl (4R)-2-amino-4-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126147377
(4R)-2-amino-4-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126129261
methyl 6-amino-4-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 4767155

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-amino-4-[2-[(4-bromophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carboxylate?
The IUPAC name of methyl (4R)-2-amino-4-[2-[(4-bromophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carboxylate (CID 988843) is methyl (4R)-2-amino-4-[2-[(4-bromophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carboxylate.
What is the SMILES notation for methyl (4R)-2-amino-4-[2-[(4-bromophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carboxylate?
The canonical SMILES for methyl (4R)-2-amino-4-[2-[(4-bromophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carboxylate is COC(=O)C1=C(N)Oc2cc(O)ccc2[C@H]1c1ccccc1OCc1ccc(Br)cc1.
What is the InChIKey of methyl (4R)-2-amino-4-[2-[(4-bromophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carboxylate?
The InChIKey is BLLXMIKUMHJWJT-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H20BrNO5/c1-29-24(28)22-21(18-11-10-16(27)12-20(18)31-23(22)26)17-4-2-3-5-19(17)30-13-14-6-8-15(25)9-7-14/h2-12,21,27H,13,26H2,1H3/t21-/m1/s1.
What are the key properties of methyl (4R)-2-amino-4-[2-[(4-bromophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carboxylate?
methyl (4R)-2-amino-4-[2-[(4-bromophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carboxylate has a molecular weight of 482.33 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-amino-4-[2-[(4-bromophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carboxylate is sourced from PubChem (CID 988843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).