CID 20595712

C25H37BN2O4 — CID 20595712

IUPAC—
SMILES[B]C(=O)N1C(Cc2ccccc2)C(CC2CC(O)CCC2C(=O)NC(C)(C)C)OC1(C)C
InChIInChI=1S/C25H37BN2O4/c1-24(2,3)27-22(30)19-12-11-18(29)14-17(19)15-21-20(13-16-9-7-6-8-10-16)28(23(26)31)25(4,5)32-21/h6-10,17-21,29H,11-15H2,1-5H3,(H,27,30)
InChIKeyPGNIZTHCAPJURC-UHFFFAOYSA-N
MW440.39 g/mol
LogP3.41
Rot. Bonds5

About CID 20595712

CID 20595712 (PubChem CID 20595712) has the molecular formula C25H37BN2O4 and a molecular weight of 440.39 g/mol.

Molecular Properties

Compound NameCID 20595712
PubChem CID20595712
Molecular FormulaC25H37BN2O4
Molecular Weight440.39 g/mol
Exact Mass440.28
IUPAC Name—
SMILES[B]C(=O)N1C(Cc2ccccc2)C(CC2CC(O)CCC2C(=O)NC(C)(C)C)OC1(C)C
InChIInChI=1S/C25H37BN2O4/c1-24(2,3)27-22(30)19-12-11-18(29)14-17(19)15-21-20(13-16-9-7-6-8-10-16)28(23(26)31)25(4,5)32-21/h6-10,17-21,29H,11-15H2,1-5H3,(H,27,30)
InChIKeyPGNIZTHCAPJURC-UHFFFAOYSA-N
XLogP3.41
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 20595712?
The IUPAC name of CID 20595712 (CID 20595712) is not available.
What is the SMILES notation for CID 20595712?
The canonical SMILES for CID 20595712 is [B]C(=O)N1C(Cc2ccccc2)C(CC2CC(O)CCC2C(=O)NC(C)(C)C)OC1(C)C.
What is the InChIKey of CID 20595712?
The InChIKey is PGNIZTHCAPJURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37BN2O4/c1-24(2,3)27-22(30)19-12-11-18(29)14-17(19)15-21-20(13-16-9-7-6-8-10-16)28(23(26)31)25(4,5)32-21/h6-10,17-21,29H,11-15H2,1-5H3,(H,27,30).
What are the key properties of CID 20595712?
CID 20595712 has a molecular weight of 440.39 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20595712 is sourced from PubChem (CID 20595712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).