CID 59310763

C25H37BN2O5 — CID 59310763

IUPAC—
SMILES[B]CN(C)C(=O)C(C)(C)NC(=O)C(C)(C)C(=O)OC(C)(C)c1ccccc1C(C)(C)C(C)=O
InChIInChI=1S/C25H37BN2O5/c1-16(29)22(2,3)17-13-11-12-14-18(17)25(8,9)33-21(32)23(4,5)19(30)27-24(6,7)20(31)28(10)15-26/h11-14H,15H2,1-10H3,(H,27,30)
InChIKeyCDUGGOWWEKLKDR-UHFFFAOYSA-N
MW456.39 g/mol
LogP2.84
Rot. Bonds9

About CID 59310763

CID 59310763 (PubChem CID 59310763) has the molecular formula C25H37BN2O5 and a molecular weight of 456.39 g/mol.

Molecular Properties

Compound NameCID 59310763
PubChem CID59310763
Molecular FormulaC25H37BN2O5
Molecular Weight456.39 g/mol
Exact Mass456.28
IUPAC Name—
SMILES[B]CN(C)C(=O)C(C)(C)NC(=O)C(C)(C)C(=O)OC(C)(C)c1ccccc1C(C)(C)C(C)=O
InChIInChI=1S/C25H37BN2O5/c1-16(29)22(2,3)17-13-11-12-14-18(17)25(8,9)33-21(32)23(4,5)19(30)27-24(6,7)20(31)28(10)15-26/h11-14H,15H2,1-10H3,(H,27,30)
InChIKeyCDUGGOWWEKLKDR-UHFFFAOYSA-N
XLogP2.84
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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CID 59310885
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3-(2-acetylphenyl)-3-methylbutan-2-one
CID 90248723
CID 91481469
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CID 91131464
CID 91131464
CID 123184057
CID 123184057
2-phenanthren-1-ylpropan-2-yl 2-methylprop-2-enoate
CID 177106309
tert-butyl 2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 5256418
tert-butyl 2-(2-iodophenyl)-2-methylpropanoate
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methyl 2-(2-acetylphenyl)-2-methylpropanoate
CID 10608941

Frequently Asked Questions

What is the IUPAC name of CID 59310763?
The IUPAC name of CID 59310763 (CID 59310763) is not available.
What is the SMILES notation for CID 59310763?
The canonical SMILES for CID 59310763 is [B]CN(C)C(=O)C(C)(C)NC(=O)C(C)(C)C(=O)OC(C)(C)c1ccccc1C(C)(C)C(C)=O.
What is the InChIKey of CID 59310763?
The InChIKey is CDUGGOWWEKLKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37BN2O5/c1-16(29)22(2,3)17-13-11-12-14-18(17)25(8,9)33-21(32)23(4,5)19(30)27-24(6,7)20(31)28(10)15-26/h11-14H,15H2,1-10H3,(H,27,30).
What are the key properties of CID 59310763?
CID 59310763 has a molecular weight of 456.39 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59310763 is sourced from PubChem (CID 59310763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).