CID 58870372

C15H19BClNO4 — CID 58870372

IUPAC—
SMILES[B]C(=O)N(C)CCCOc1ccc(CC(=O)OCC)cc1Cl
InChIInChI=1S/C15H19BClNO4/c1-3-21-14(19)10-11-5-6-13(12(17)9-11)22-8-4-7-18(2)15(16)20/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyPIAAKAOSOLLIFV-UHFFFAOYSA-N
MW323.59 g/mol
LogP2.43
Rot. Bonds8

About CID 58870372

CID 58870372 (PubChem CID 58870372) has the molecular formula C15H19BClNO4 and a molecular weight of 323.59 g/mol.

Molecular Properties

Compound NameCID 58870372
PubChem CID58870372
Molecular FormulaC15H19BClNO4
Molecular Weight323.59 g/mol
Exact Mass323.11
IUPAC Name—
SMILES[B]C(=O)N(C)CCCOc1ccc(CC(=O)OCC)cc1Cl
InChIInChI=1S/C15H19BClNO4/c1-3-21-14(19)10-11-5-6-13(12(17)9-11)22-8-4-7-18(2)15(16)20/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyPIAAKAOSOLLIFV-UHFFFAOYSA-N
XLogP2.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.59
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 58870343
CID 58870343
ethyl 2-[4-(4-bromobutoxy)-3-chlorophenyl]acetate
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CID 27380
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Frequently Asked Questions

What is the IUPAC name of CID 58870372?
The IUPAC name of CID 58870372 (CID 58870372) is not available.
What is the SMILES notation for CID 58870372?
The canonical SMILES for CID 58870372 is [B]C(=O)N(C)CCCOc1ccc(CC(=O)OCC)cc1Cl.
What is the InChIKey of CID 58870372?
The InChIKey is PIAAKAOSOLLIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BClNO4/c1-3-21-14(19)10-11-5-6-13(12(17)9-11)22-8-4-7-18(2)15(16)20/h5-6,9H,3-4,7-8,10H2,1-2H3.
What are the key properties of CID 58870372?
CID 58870372 has a molecular weight of 323.59 g/mol, XLogP of 2.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58870372 is sourced from PubChem (CID 58870372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).