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

C26H25BrClNO6 — CID 126129057

IUPACmethyl (4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C26H25BrClNO6/c1-3-33-20-12-15(11-16(27)24(20)34-13-14-7-4-5-8-17(14)28)21-22-18(30)9-6-10-19(22)35-25(29)23(21)26(31)32-2/h4-5,7-8,11-12,21H,3,6,9-10,13,29H2,1-2H3/t21-/m1/s1
InChIKeyBESNRDYTUZZIDY-OAQYLSRUSA-N
MW562.84 g/mol
LogP5.54
Rot. Bonds7

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

methyl (4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 126129057) has the molecular formula C26H25BrClNO6 and a molecular weight of 562.84 g/mol. Its IUPAC name is methyl (4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID126129057
Molecular FormulaC26H25BrClNO6
Molecular Weight562.84 g/mol
Exact Mass561.06
IUPAC Namemethyl (4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C26H25BrClNO6/c1-3-33-20-12-15(11-16(27)24(20)34-13-14-7-4-5-8-17(14)28)21-22-18(30)9-6-10-19(22)35-25(29)23(21)26(31)32-2/h4-5,7-8,11-12,21H,3,6,9-10,13,29H2,1-2H3/t21-/m1/s1
InChIKeyBESNRDYTUZZIDY-OAQYLSRUSA-N
XLogP5.54
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.84
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
(4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126133452
ethyl (4R)-2-amino-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6547238
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-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126138090
(4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1316138
methyl (4S)-2-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126138424
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 (4S)-2-amino-4-(4-ethoxy-3-iodo-5-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126131687
2-amino-4-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2942713
(4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1414733
2-[2-bromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)-6-ethoxyphenoxy]acetic acid
CID 21229667

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of methyl (4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 126129057) is methyl (4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for methyl (4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for methyl (4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of methyl (4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is BESNRDYTUZZIDY-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H25BrClNO6/c1-3-33-20-12-15(11-16(27)24(20)34-13-14-7-4-5-8-17(14)28)21-22-18(30)9-6-10-19(22)35-25(29)23(21)26(31)32-2/h4-5,7-8,11-12,21H,3,6,9-10,13,29H2,1-2H3/t21-/m1/s1.
What are the key properties of methyl (4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
methyl (4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 562.84 g/mol, XLogP of 5.54, 7 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-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 126129057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).