CID 89378057

C22H30BF2NO3 — CID 89378057

IUPAC—
SMILES[B]c1cccc(C(F)(F)[C@H](O)CC[C@H]2CCOC(=O)N2CCC2CCCCC2)c1
InChIInChI=1S/C22H30BF2NO3/c23-18-8-4-7-17(15-18)22(24,25)20(27)10-9-19-12-14-29-21(28)26(19)13-11-16-5-2-1-3-6-16/h4,7-8,15-16,19-20,27H,1-3,5-6,9-14H2/t19-,20+/m0/s1
InChIKeyJSKGPJFLPAGQGB-VQTJNVASSA-N
MW405.29 g/mol
LogP3.89
Rot. Bonds8

About CID 89378057

CID 89378057 (PubChem CID 89378057) has the molecular formula C22H30BF2NO3 and a molecular weight of 405.29 g/mol.

Molecular Properties

Compound NameCID 89378057
PubChem CID89378057
Molecular FormulaC22H30BF2NO3
Molecular Weight405.29 g/mol
Exact Mass405.23
IUPAC Name—
SMILES[B]c1cccc(C(F)(F)[C@H](O)CC[C@H]2CCOC(=O)N2CCC2CCCCC2)c1
InChIInChI=1S/C22H30BF2NO3/c23-18-8-4-7-17(15-18)22(24,25)20(27)10-9-19-12-14-29-21(28)26(19)13-11-16-5-2-1-3-6-16/h4,7-8,15-16,19-20,27H,1-3,5-6,9-14H2/t19-,20+/m0/s1
InChIKeyJSKGPJFLPAGQGB-VQTJNVASSA-N
XLogP3.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89378057?
The IUPAC name of CID 89378057 (CID 89378057) is not available.
What is the SMILES notation for CID 89378057?
The canonical SMILES for CID 89378057 is [B]c1cccc(C(F)(F)[C@H](O)CC[C@H]2CCOC(=O)N2CCC2CCCCC2)c1.
What is the InChIKey of CID 89378057?
The InChIKey is JSKGPJFLPAGQGB-VQTJNVASSA-N. The full InChI is InChI=1S/C22H30BF2NO3/c23-18-8-4-7-17(15-18)22(24,25)20(27)10-9-19-12-14-29-21(28)26(19)13-11-16-5-2-1-3-6-16/h4,7-8,15-16,19-20,27H,1-3,5-6,9-14H2/t19-,20+/m0/s1.
What are the key properties of CID 89378057?
CID 89378057 has a molecular weight of 405.29 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89378057 is sourced from PubChem (CID 89378057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).