CID 140704385

C20H24BN4O4 — CID 140704385

IUPAC—
SMILES[H]/N=C/O[B]CCCCOc1cccc(Oc2cc3c(cc2N)n(C)c(=O)n3C)c1
InChIInChI=1S/C20H24BN4O4/c1-24-17-11-16(23)19(12-18(17)25(2)20(24)26)29-15-7-5-6-14(10-15)27-9-4-3-8-21-28-13-22/h5-7,10-13,22H,3-4,8-9,23H2,1-2H3/b22-13+
InChIKeyYAEXAXZOFBETQD-LPYMAVHISA-N
MW395.25 g/mol
LogP3.07
Rot. Bonds10

About CID 140704385

CID 140704385 (PubChem CID 140704385) has the molecular formula C20H24BN4O4 and a molecular weight of 395.25 g/mol.

Molecular Properties

Compound NameCID 140704385
PubChem CID140704385
Molecular FormulaC20H24BN4O4
Molecular Weight395.25 g/mol
Exact Mass395.19
IUPAC Name—
SMILES[H]/N=C/O[B]CCCCOc1cccc(Oc2cc3c(cc2N)n(C)c(=O)n3C)c1
InChIInChI=1S/C20H24BN4O4/c1-24-17-11-16(23)19(12-18(17)25(2)20(24)26)29-15-7-5-6-14(10-15)27-9-4-3-8-21-28-13-22/h5-7,10-13,22H,3-4,8-9,23H2,1-2H3/b22-13+
InChIKeyYAEXAXZOFBETQD-LPYMAVHISA-N
XLogP3.07
TPSA104.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 140704385?
The IUPAC name of CID 140704385 (CID 140704385) is not available.
What is the SMILES notation for CID 140704385?
The canonical SMILES for CID 140704385 is [H]/N=C/O[B]CCCCOc1cccc(Oc2cc3c(cc2N)n(C)c(=O)n3C)c1.
What is the InChIKey of CID 140704385?
The InChIKey is YAEXAXZOFBETQD-LPYMAVHISA-N. The full InChI is InChI=1S/C20H24BN4O4/c1-24-17-11-16(23)19(12-18(17)25(2)20(24)26)29-15-7-5-6-14(10-15)27-9-4-3-8-21-28-13-22/h5-7,10-13,22H,3-4,8-9,23H2,1-2H3/b22-13+.
What are the key properties of CID 140704385?
CID 140704385 has a molecular weight of 395.25 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140704385 is sourced from PubChem (CID 140704385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).