2-[2-[(2-boronophenyl)methyl]-8-oxo-3H-chromeno[3,2-f][1,2]benzoxazol-5-yl]benzoic acid

C28H20BNO7 — CID 143077657

IUPAC2-[2-[(2-boronophenyl)methyl]-8-oxo-3H-chromeno[3,2-f][1,2]benzoxazol-5-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc3c(cc12)CN(Cc1ccccc1B(O)O)O3
InChIInChI=1S/C28H20BNO7/c31-18-9-10-21-25(12-18)36-26-13-24-17(11-22(26)27(21)19-6-2-3-7-20(19)28(32)33)15-30(37-24)14-16-5-1-4-8-23(16)29(34)35/h1-13,34-35H,14-15H2,(H,32,33)
InChIKeyNEMMNIZEOFBNKQ-UHFFFAOYSA-N
MW493.28 g/mol
LogP3.25
Rot. Bonds5

About 2-[2-[(2-boronophenyl)methyl]-8-oxo-3H-chromeno[3,2-f][1,2]benzoxazol-5-yl]benzoic acid

2-[2-[(2-boronophenyl)methyl]-8-oxo-3H-chromeno[3,2-f][1,2]benzoxazol-5-yl]benzoic acid (PubChem CID 143077657) has the molecular formula C28H20BNO7 and a molecular weight of 493.28 g/mol. Its IUPAC name is 2-[2-[(2-boronophenyl)methyl]-8-oxo-3H-chromeno[3,2-f][1,2]benzoxazol-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(2-boronophenyl)methyl]-8-oxo-3H-chromeno[3,2-f][1,2]benzoxazol-5-yl]benzoic acid
PubChem CID143077657
Molecular FormulaC28H20BNO7
Molecular Weight493.28 g/mol
Exact Mass493.13
IUPAC Name2-[2-[(2-boronophenyl)methyl]-8-oxo-3H-chromeno[3,2-f][1,2]benzoxazol-5-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc3c(cc12)CN(Cc1ccccc1B(O)O)O3
InChIInChI=1S/C28H20BNO7/c31-18-9-10-21-25(12-18)36-26-13-24-17(11-22(26)27(21)19-6-2-3-7-20(19)28(32)33)15-30(37-24)14-16-5-1-4-8-23(16)29(34)35/h1-13,34-35H,14-15H2,(H,32,33)
InChIKeyNEMMNIZEOFBNKQ-UHFFFAOYSA-N
XLogP3.25
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.28
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[2-[(2-boronophenyl)methyl]-8-oxo-3H-chromeno[3,2-f][1,2]benzoxazol-5-yl]benzoic acid with MolForge

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Related Compounds

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CID 177485324
CID 177485324
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate
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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-boronophenyl)methyl]-8-oxo-3H-chromeno[3,2-f][1,2]benzoxazol-5-yl]benzoic acid?
The IUPAC name of 2-[2-[(2-boronophenyl)methyl]-8-oxo-3H-chromeno[3,2-f][1,2]benzoxazol-5-yl]benzoic acid (CID 143077657) is 2-[2-[(2-boronophenyl)methyl]-8-oxo-3H-chromeno[3,2-f][1,2]benzoxazol-5-yl]benzoic acid.
What is the SMILES notation for 2-[2-[(2-boronophenyl)methyl]-8-oxo-3H-chromeno[3,2-f][1,2]benzoxazol-5-yl]benzoic acid?
The canonical SMILES for 2-[2-[(2-boronophenyl)methyl]-8-oxo-3H-chromeno[3,2-f][1,2]benzoxazol-5-yl]benzoic acid is O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc3c(cc12)CN(Cc1ccccc1B(O)O)O3.
What is the InChIKey of 2-[2-[(2-boronophenyl)methyl]-8-oxo-3H-chromeno[3,2-f][1,2]benzoxazol-5-yl]benzoic acid?
The InChIKey is NEMMNIZEOFBNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BNO7/c31-18-9-10-21-25(12-18)36-26-13-24-17(11-22(26)27(21)19-6-2-3-7-20(19)28(32)33)15-30(37-24)14-16-5-1-4-8-23(16)29(34)35/h1-13,34-35H,14-15H2,(H,32,33).
What are the key properties of 2-[2-[(2-boronophenyl)methyl]-8-oxo-3H-chromeno[3,2-f][1,2]benzoxazol-5-yl]benzoic acid?
2-[2-[(2-boronophenyl)methyl]-8-oxo-3H-chromeno[3,2-f][1,2]benzoxazol-5-yl]benzoic acid has a molecular weight of 493.28 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-boronophenyl)methyl]-8-oxo-3H-chromeno[3,2-f][1,2]benzoxazol-5-yl]benzoic acid is sourced from PubChem (CID 143077657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).