tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate;tert-butyl 2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetate;2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid;(3-methylphenyl)boronic acid

C65H63BBrN3O20 — CID 158128169

IUPACtert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate;tert-butyl 2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetate;2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid;(3-methylphenyl)boronic acid
SMILESCC(C)(C)OC(=O)CNC(=O)c1c(O)c2cccc(Br)c2oc1=O.Cc1cccc(-c2cccc3c(O)c(C(=O)NCC(=O)O)c(=O)oc23)c1.Cc1cccc(-c2cccc3c(O)c(C(=O)NCC(=O)OC(C)(C)C)c(=O)oc23)c1.Cc1cccc(B(O)O)c1
InChIInChI=1S/C23H23NO6.C19H15NO6.C16H16BrNO6.C7H9BO2/c1-13-7-5-8-14(11-13)15-9-6-10-16-19(26)18(22(28)29-20(15)16)21(27)24-12-17(25)30-23(2,3)4;1-10-4-2-5-11(8-10)12-6-3-7-13-16(23)15(19(25)26-17(12)13)18(24)20-9-14(21)22;1-16(2,3)24-10(19)7-18-14(21)11-12(20)8-5-4-6-9(17)13(8)23-15(11)22;1-6-3-2-4-7(5-6)8(9)10/h5-11,26H,12H2,1-4H3,(H,24,27);2-8,23H,9H2,1H3,(H,20,24)(H,21,22);4-6,20H,7H2,1-3H3,(H,18,21);2-5,9-10H,1H3
InChIKeyFSLCSLRXNVBMAV-UHFFFAOYSA-N
MW1296.94 g/mol
LogP7.84
Rot. Bonds12

About tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate;tert-butyl 2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetate;2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid;(3-methylphenyl)boronic acid

tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate;tert-butyl 2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetate;2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid;(3-methylphenyl)boronic acid (PubChem CID 158128169) has the molecular formula C65H63BBrN3O20 and a molecular weight of 1296.94 g/mol. Its IUPAC name is tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate;tert-butyl 2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetate;2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid;(3-methylphenyl)boronic acid.

Molecular Properties

Compound Nametert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate;tert-butyl 2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetate;2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid;(3-methylphenyl)boronic acid
PubChem CID158128169
Molecular FormulaC65H63BBrN3O20
Molecular Weight1296.94 g/mol
Exact Mass1295.33
IUPAC Nametert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate;tert-butyl 2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetate;2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid;(3-methylphenyl)boronic acid
SMILESCC(C)(C)OC(=O)CNC(=O)c1c(O)c2cccc(Br)c2oc1=O.Cc1cccc(-c2cccc3c(O)c(C(=O)NCC(=O)O)c(=O)oc23)c1.Cc1cccc(-c2cccc3c(O)c(C(=O)NCC(=O)OC(C)(C)C)c(=O)oc23)c1.Cc1cccc(B(O)O)c1
InChIInChI=1S/C23H23NO6.C19H15NO6.C16H16BrNO6.C7H9BO2/c1-13-7-5-8-14(11-13)15-9-6-10-16-19(26)18(22(28)29-20(15)16)21(27)24-12-17(25)30-23(2,3)4;1-10-4-2-5-11(8-10)12-6-3-7-13-16(23)15(19(25)26-17(12)13)18(24)20-9-14(21)22;1-16(2,3)24-10(19)7-18-14(21)11-12(20)8-5-4-6-9(17)13(8)23-15(11)22;1-6-3-2-4-7(5-6)8(9)10/h5-11,26H,12H2,1-4H3,(H,24,27);2-8,23H,9H2,1H3,(H,20,24)(H,21,22);4-6,20H,7H2,1-3H3,(H,18,21);2-5,9-10H,1H3
InChIKeyFSLCSLRXNVBMAV-UHFFFAOYSA-N
XLogP7.84
TPSA368.98 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001296.94
LogP ≤ 57.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate;tert-butyl 2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetate;2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid;(3-methylphenyl)boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate;tert-butyl 2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetate;2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid;(3-methylphenyl)boronic acid?
The IUPAC name of tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate;tert-butyl 2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetate;2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid;(3-methylphenyl)boronic acid (CID 158128169) is tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate;tert-butyl 2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetate;2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid;(3-methylphenyl)boronic acid.
What is the SMILES notation for tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate;tert-butyl 2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetate;2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid;(3-methylphenyl)boronic acid?
The canonical SMILES for tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate;tert-butyl 2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetate;2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid;(3-methylphenyl)boronic acid is CC(C)(C)OC(=O)CNC(=O)c1c(O)c2cccc(Br)c2oc1=O.Cc1cccc(-c2cccc3c(O)c(C(=O)NCC(=O)O)c(=O)oc23)c1.Cc1cccc(-c2cccc3c(O)c(C(=O)NCC(=O)OC(C)(C)C)c(=O)oc23)c1.Cc1cccc(B(O)O)c1.
What is the InChIKey of tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate;tert-butyl 2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetate;2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid;(3-methylphenyl)boronic acid?
The InChIKey is FSLCSLRXNVBMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6.C19H15NO6.C16H16BrNO6.C7H9BO2/c1-13-7-5-8-14(11-13)15-9-6-10-16-19(26)18(22(28)29-20(15)16)21(27)24-12-17(25)30-23(2,3)4;1-10-4-2-5-11(8-10)12-6-3-7-13-16(23)15(19(25)26-17(12)13)18(24)20-9-14(21)22;1-16(2,3)24-10(19)7-18-14(21)11-12(20)8-5-4-6-9(17)13(8)23-15(11)22;1-6-3-2-4-7(5-6)8(9)10/h5-11,26H,12H2,1-4H3,(H,24,27);2-8,23H,9H2,1H3,(H,20,24)(H,21,22);4-6,20H,7H2,1-3H3,(H,18,21);2-5,9-10H,1H3.
What are the key properties of tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate;tert-butyl 2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetate;2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid;(3-methylphenyl)boronic acid?
tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate;tert-butyl 2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetate;2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid;(3-methylphenyl)boronic acid has a molecular weight of 1296.94 g/mol, XLogP of 7.84, 12 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(8-bromo-4-hydroxy-2-oxochromene-3-carbonyl)amino]acetate;tert-butyl 2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetate;2-[[4-hydroxy-8-(3-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid;(3-methylphenyl)boronic acid is sourced from PubChem (CID 158128169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).