CID 174013969

C25H23BNO4 — CID 174013969

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2c(c1)oc1cc3nc(-c4ccccc4)oc3cc12
InChIInChI=1S/C25H23BNO4/c1-24(2,28)25(3,4)31-26-16-10-11-17-18-13-22-19(14-21(18)29-20(17)12-16)27-23(30-22)15-8-6-5-7-9-15/h5-14,28H,1-4H3
InChIKeyMGOVVKGHVPYBLZ-UHFFFAOYSA-N
MW412.27 g/mol
LogP5.20
Rot. Bonds5

About CID 174013969

CID 174013969 (PubChem CID 174013969) has the molecular formula C25H23BNO4 and a molecular weight of 412.27 g/mol.

Molecular Properties

Compound NameCID 174013969
PubChem CID174013969
Molecular FormulaC25H23BNO4
Molecular Weight412.27 g/mol
Exact Mass412.17
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc2c(c1)oc1cc3nc(-c4ccccc4)oc3cc12
InChIInChI=1S/C25H23BNO4/c1-24(2,28)25(3,4)31-26-16-10-11-17-18-13-22-19(14-21(18)29-20(17)12-16)27-23(30-22)15-8-6-5-7-9-15/h5-14,28H,1-4H3
InChIKeyMGOVVKGHVPYBLZ-UHFFFAOYSA-N
XLogP5.20
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.27
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 174013969 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 174363159
CID 174363159
CID 163639190
CID 163639190
CID 174267142
CID 174267142
CID 140706912
CID 140706912
CID 158838449
CID 158838449
N-phenyl-N,2-bis(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
CID 167129536
CID 163639191
CID 163639191
CID 152860476
CID 152860476
2-(5-amino-2-phenyl-1,3-benzoxazol-6-yl)propan-2-ol;methane
CID 163607211
CID 175634798
CID 175634798
6-chloro-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole
CID 167128478
N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
CID 170776770

Frequently Asked Questions

What is the IUPAC name of CID 174013969?
The IUPAC name of CID 174013969 (CID 174013969) is not available.
What is the SMILES notation for CID 174013969?
The canonical SMILES for CID 174013969 is CC(C)(O)C(C)(C)O[B]c1ccc2c(c1)oc1cc3nc(-c4ccccc4)oc3cc12.
What is the InChIKey of CID 174013969?
The InChIKey is MGOVVKGHVPYBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BNO4/c1-24(2,28)25(3,4)31-26-16-10-11-17-18-13-22-19(14-21(18)29-20(17)12-16)27-23(30-22)15-8-6-5-7-9-15/h5-14,28H,1-4H3.
What are the key properties of CID 174013969?
CID 174013969 has a molecular weight of 412.27 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174013969 is sourced from PubChem (CID 174013969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).