CID 123147653

C26H39BO4S — CID 123147653

IUPAC—
SMILESCSC(=O)C(C)(C)C(C)=C(C)C(C)(C)OC(=O)C(C)(C)C(=O)Cc1ccccc1.[B]CC
InChIInChI=1S/C24H34O4S.C2H5B/c1-16(22(3,4)21(27)29-9)17(2)24(7,8)28-20(26)23(5,6)19(25)15-18-13-11-10-12-14-18;1-2-3/h10-14H,15H2,1-9H3;2H2,1H3
InChIKeyCUUCRHZFVKEPKD-UHFFFAOYSA-N
MW458.47 g/mol
LogP5.99
Rot. Bonds8

About CID 123147653

CID 123147653 (PubChem CID 123147653) has the molecular formula C26H39BO4S and a molecular weight of 458.47 g/mol.

Molecular Properties

Compound NameCID 123147653
PubChem CID123147653
Molecular FormulaC26H39BO4S
Molecular Weight458.47 g/mol
Exact Mass458.27
IUPAC Name—
SMILESCSC(=O)C(C)(C)C(C)=C(C)C(C)(C)OC(=O)C(C)(C)C(=O)Cc1ccccc1.[B]CC
InChIInChI=1S/C24H34O4S.C2H5B/c1-16(22(3,4)21(27)29-9)17(2)24(7,8)28-20(26)23(5,6)19(25)15-18-13-11-10-12-14-18;1-2-3/h10-14H,15H2,1-9H3;2H2,1H3
InChIKeyCUUCRHZFVKEPKD-UHFFFAOYSA-N
XLogP5.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 123147653 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

methyl (Z)-5-(2,2-dimethyl-3-oxo-4-phenylbutanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate
CID 58482698
methyl (Z)-5-(3-anilino-2,2-dimethyl-3-oxopropanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate
CID 59310790
3-methoxy-3-methyl-1-phenylpentan-2-one
CID 116746653
3-(ethylamino)-3-methyl-1-phenylbutan-2-one
CID 116565964
3-ethoxy-3-methyl-1-phenylpentan-2-one
CID 116746963
3,3-dimethyl-1-phenyl-4-triethylsilyloxybutan-2-one
CID 10542727
CID 91481469
CID 91481469
2,3-dibenzylbut-2-enedioate;ditert-butyltin(2+)
CID 66672564
CID 91131464
CID 91131464
(2-phenylacetyl) propanoate
CID 91029268
benzene;1-phenylpropan-2-one
CID 21430852
tris(2-phenylacetyl) ethane-1,1,1-tricarboxylate
CID 173141327

Frequently Asked Questions

What is the IUPAC name of CID 123147653?
The IUPAC name of CID 123147653 (CID 123147653) is not available.
What is the SMILES notation for CID 123147653?
The canonical SMILES for CID 123147653 is CSC(=O)C(C)(C)C(C)=C(C)C(C)(C)OC(=O)C(C)(C)C(=O)Cc1ccccc1.[B]CC.
What is the InChIKey of CID 123147653?
The InChIKey is CUUCRHZFVKEPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O4S.C2H5B/c1-16(22(3,4)21(27)29-9)17(2)24(7,8)28-20(26)23(5,6)19(25)15-18-13-11-10-12-14-18;1-2-3/h10-14H,15H2,1-9H3;2H2,1H3.
What are the key properties of CID 123147653?
CID 123147653 has a molecular weight of 458.47 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123147653 is sourced from PubChem (CID 123147653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).