CID 147424717

C24H32BN2O6 — CID 147424717

IUPAC—
SMILESCCOC(=O)C(Cc1cc(-c2cncnc2)ccc1[B]OC(C)(C)C(C)(C)O)C(=O)OCC
InChIInChI=1S/C24H32BN2O6/c1-7-31-21(28)19(22(29)32-8-2)12-17-11-16(18-13-26-15-27-14-18)9-10-20(17)25-33-24(5,6)23(3,4)30/h9-11,13-15,19,30H,7-8,12H2,1-6H3
InChIKeyFVOAANFLEZEOOO-UHFFFAOYSA-N
MW455.34 g/mol
LogP2.24
Rot. Bonds11

About CID 147424717

CID 147424717 (PubChem CID 147424717) has the molecular formula C24H32BN2O6 and a molecular weight of 455.34 g/mol.

Molecular Properties

Compound NameCID 147424717
PubChem CID147424717
Molecular FormulaC24H32BN2O6
Molecular Weight455.34 g/mol
Exact Mass455.24
IUPAC Name—
SMILESCCOC(=O)C(Cc1cc(-c2cncnc2)ccc1[B]OC(C)(C)C(C)(C)O)C(=O)OCC
InChIInChI=1S/C24H32BN2O6/c1-7-31-21(28)19(22(29)32-8-2)12-17-11-16(18-13-26-15-27-14-18)9-10-20(17)25-33-24(5,6)23(3,4)30/h9-11,13-15,19,30H,7-8,12H2,1-6H3
InChIKeyFVOAANFLEZEOOO-UHFFFAOYSA-N
XLogP2.24
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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ethyl 3-[2-(6-aminopyrimidin-4-yl)-5-pyrimidin-5-ylphenyl]propanoate
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2-ethyl-5-pyrimidin-5-ylaniline
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diethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanedioate
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CID 149340390
CID 149340390
ethyl 2-[(2-methyl-5-pyridin-3-ylphenyl)methyl]butanoate
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diethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]propanedioate
CID 116519757
diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
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Frequently Asked Questions

What is the IUPAC name of CID 147424717?
The IUPAC name of CID 147424717 (CID 147424717) is not available.
What is the SMILES notation for CID 147424717?
The canonical SMILES for CID 147424717 is CCOC(=O)C(Cc1cc(-c2cncnc2)ccc1[B]OC(C)(C)C(C)(C)O)C(=O)OCC.
What is the InChIKey of CID 147424717?
The InChIKey is FVOAANFLEZEOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BN2O6/c1-7-31-21(28)19(22(29)32-8-2)12-17-11-16(18-13-26-15-27-14-18)9-10-20(17)25-33-24(5,6)23(3,4)30/h9-11,13-15,19,30H,7-8,12H2,1-6H3.
What are the key properties of CID 147424717?
CID 147424717 has a molecular weight of 455.34 g/mol, XLogP of 2.24, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147424717 is sourced from PubChem (CID 147424717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).