methyl (4R)-2-amino-4-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

C24H20BrCl2NO5 — CID 98098827

IUPACmethyl (4R)-2-amino-4-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H20BrCl2NO5/c1-31-24(30)22-20(21-17(29)3-2-4-19(21)33-23(22)28)14-10-13(25)6-8-18(14)32-11-12-5-7-15(26)16(27)9-12/h5-10,20H,2-4,11,28H2,1H3/t20-/m1/s1
InChIKeyGWJUDITYULYGCY-HXUWFJFHSA-N
MW553.24 g/mol
LogP5.80
Rot. Bonds5

About methyl (4R)-2-amino-4-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

methyl (4R)-2-amino-4-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 98098827) has the molecular formula C24H20BrCl2NO5 and a molecular weight of 553.24 g/mol. Its IUPAC name is methyl (4R)-2-amino-4-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-amino-4-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID98098827
Molecular FormulaC24H20BrCl2NO5
Molecular Weight553.24 g/mol
Exact Mass550.99
IUPAC Namemethyl (4R)-2-amino-4-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H20BrCl2NO5/c1-31-24(30)22-20(21-17(29)3-2-4-19(21)33-23(22)28)14-10-13(25)6-8-18(14)32-11-12-5-7-15(26)16(27)9-12/h5-10,20H,2-4,11,28H2,1H3/t20-/m1/s1
InChIKeyGWJUDITYULYGCY-HXUWFJFHSA-N
XLogP5.80
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.24
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (4S)-2-amino-4-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 98098826
methyl (4S)-2-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126133854
methyl (4R)-2-amino-4-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126147377
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-[2-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126135140
9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 3964331
methyl (4R)-2-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126147518
methyl (4S)-2-amino-4-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126132651
methyl (4R)-2-amino-4-[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126129785
methyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 995040
methyl (4S)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126146674
methyl (4R)-2-amino-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 947403

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-amino-4-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of methyl (4R)-2-amino-4-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 98098827) is methyl (4R)-2-amino-4-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for methyl (4R)-2-amino-4-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for methyl (4R)-2-amino-4-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (4R)-2-amino-4-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is GWJUDITYULYGCY-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H20BrCl2NO5/c1-31-24(30)22-20(21-17(29)3-2-4-19(21)33-23(22)28)14-10-13(25)6-8-18(14)32-11-12-5-7-15(26)16(27)9-12/h5-10,20H,2-4,11,28H2,1H3/t20-/m1/s1.
What are the key properties of methyl (4R)-2-amino-4-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
methyl (4R)-2-amino-4-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 553.24 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-amino-4-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 98098827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).