CID 89134987

C21H23BFNO4 — CID 89134987

IUPAC—
SMILES[B]c1ccc([C@H](C)N(CCC(CC(=O)OC)c2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C21H23BFNO4/c1-14(15-3-7-18(22)8-4-15)24(21(26)27)12-11-17(13-20(25)28-2)16-5-9-19(23)10-6-16/h3-10,14,17H,11-13H2,1-2H3,(H,26,27)/t14-,17?/m0/s1
InChIKeyQJFNNLHNCPMUCP-MBIQTGHCSA-N
MW383.23 g/mol
LogP3.40
Rot. Bonds8

About CID 89134987

CID 89134987 (PubChem CID 89134987) has the molecular formula C21H23BFNO4 and a molecular weight of 383.23 g/mol.

Molecular Properties

Compound NameCID 89134987
PubChem CID89134987
Molecular FormulaC21H23BFNO4
Molecular Weight383.23 g/mol
Exact Mass383.17
IUPAC Name—
SMILES[B]c1ccc([C@H](C)N(CCC(CC(=O)OC)c2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C21H23BFNO4/c1-14(15-3-7-18(22)8-4-15)24(21(26)27)12-11-17(13-20(25)28-2)16-5-9-19(23)10-6-16/h3-10,14,17H,11-13H2,1-2H3,(H,26,27)/t14-,17?/m0/s1
InChIKeyQJFNNLHNCPMUCP-MBIQTGHCSA-N
XLogP3.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 89134987?
The IUPAC name of CID 89134987 (CID 89134987) is not available.
What is the SMILES notation for CID 89134987?
The canonical SMILES for CID 89134987 is [B]c1ccc([C@H](C)N(CCC(CC(=O)OC)c2ccc(F)cc2)C(=O)O)cc1.
What is the InChIKey of CID 89134987?
The InChIKey is QJFNNLHNCPMUCP-MBIQTGHCSA-N. The full InChI is InChI=1S/C21H23BFNO4/c1-14(15-3-7-18(22)8-4-15)24(21(26)27)12-11-17(13-20(25)28-2)16-5-9-19(23)10-6-16/h3-10,14,17H,11-13H2,1-2H3,(H,26,27)/t14-,17?/m0/s1.
What are the key properties of CID 89134987?
CID 89134987 has a molecular weight of 383.23 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89134987 is sourced from PubChem (CID 89134987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).