[4-[(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)carbamoyloxymethyl]phenyl]boronic acid

C22H19BN2O6 — CID 170898459

IUPAC[4-[(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)carbamoyloxymethyl]phenyl]boronic acid
SMILESCCN1C(=O)c2cccc3c(NC(=O)OCc4ccc(B(O)O)cc4)ccc(c23)C1=O
InChIInChI=1S/C22H19BN2O6/c1-2-25-20(26)16-5-3-4-15-18(11-10-17(19(15)16)21(25)27)24-22(28)31-12-13-6-8-14(9-7-13)23(29)30/h3-11,29-30H,2,12H2,1H3,(H,24,28)
InChIKeyCBPBQIMJLBARTQ-UHFFFAOYSA-N
MW418.21 g/mol
LogP1.88
Rot. Bonds5

About [4-[(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)carbamoyloxymethyl]phenyl]boronic acid

[4-[(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)carbamoyloxymethyl]phenyl]boronic acid (PubChem CID 170898459) has the molecular formula C22H19BN2O6 and a molecular weight of 418.21 g/mol. Its IUPAC name is [4-[(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)carbamoyloxymethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)carbamoyloxymethyl]phenyl]boronic acid
PubChem CID170898459
Molecular FormulaC22H19BN2O6
Molecular Weight418.21 g/mol
Exact Mass418.13
IUPAC Name[4-[(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)carbamoyloxymethyl]phenyl]boronic acid
SMILESCCN1C(=O)c2cccc3c(NC(=O)OCc4ccc(B(O)O)cc4)ccc(c23)C1=O
InChIInChI=1S/C22H19BN2O6/c1-2-25-20(26)16-5-3-4-15-18(11-10-17(19(15)16)21(25)27)24-22(28)31-12-13-6-8-14(9-7-13)23(29)30/h3-11,29-30H,2,12H2,1H3,(H,24,28)
InChIKeyCBPBQIMJLBARTQ-UHFFFAOYSA-N
XLogP1.88
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.21
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)carbamoyloxymethyl]phenyl]boronic acid?
The IUPAC name of [4-[(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)carbamoyloxymethyl]phenyl]boronic acid (CID 170898459) is [4-[(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)carbamoyloxymethyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)carbamoyloxymethyl]phenyl]boronic acid?
The canonical SMILES for [4-[(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)carbamoyloxymethyl]phenyl]boronic acid is CCN1C(=O)c2cccc3c(NC(=O)OCc4ccc(B(O)O)cc4)ccc(c23)C1=O.
What is the InChIKey of [4-[(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)carbamoyloxymethyl]phenyl]boronic acid?
The InChIKey is CBPBQIMJLBARTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BN2O6/c1-2-25-20(26)16-5-3-4-15-18(11-10-17(19(15)16)21(25)27)24-22(28)31-12-13-6-8-14(9-7-13)23(29)30/h3-11,29-30H,2,12H2,1H3,(H,24,28).
What are the key properties of [4-[(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)carbamoyloxymethyl]phenyl]boronic acid?
[4-[(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)carbamoyloxymethyl]phenyl]boronic acid has a molecular weight of 418.21 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-ethyl-1,3-dioxobenzo[de]isoquinolin-6-yl)carbamoyloxymethyl]phenyl]boronic acid is sourced from PubChem (CID 170898459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).