CID 169177764

C27H39BFNO — CID 169177764

IUPAC—
SMILES[B]C1(C)CCC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC2CCC(F)CC2)=C1C
InChIInChI=1S/C27H39BFNO/c1-19(10-15-24-21(3)27(6,28)17-16-26(24,4)5)8-7-9-20(2)18-25(31)30-23-13-11-22(29)12-14-23/h7-10,15,18,22-23H,11-14,16-17H2,1-6H3,(H,30,31)/b9-7+,15-10+,19-8+,20-18+
InChIKeyORFXBAJLMCNJOD-MXQPUSMVSA-N
MW423.43 g/mol
LogP6.87
Rot. Bonds6

About CID 169177764

CID 169177764 (PubChem CID 169177764) has the molecular formula C27H39BFNO and a molecular weight of 423.43 g/mol.

Molecular Properties

Compound NameCID 169177764
PubChem CID169177764
Molecular FormulaC27H39BFNO
Molecular Weight423.43 g/mol
Exact Mass423.31
IUPAC Name—
SMILES[B]C1(C)CCC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC2CCC(F)CC2)=C1C
InChIInChI=1S/C27H39BFNO/c1-19(10-15-24-21(3)27(6,28)17-16-26(24,4)5)8-7-9-20(2)18-25(31)30-23-13-11-22(29)12-14-23/h7-10,15,18,22-23H,11-14,16-17H2,1-6H3,(H,30,31)/b9-7+,15-10+,19-8+,20-18+
InChIKeyORFXBAJLMCNJOD-MXQPUSMVSA-N
XLogP6.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 169177764?
The IUPAC name of CID 169177764 (CID 169177764) is not available.
What is the SMILES notation for CID 169177764?
The canonical SMILES for CID 169177764 is [B]C1(C)CCC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC2CCC(F)CC2)=C1C.
What is the InChIKey of CID 169177764?
The InChIKey is ORFXBAJLMCNJOD-MXQPUSMVSA-N. The full InChI is InChI=1S/C27H39BFNO/c1-19(10-15-24-21(3)27(6,28)17-16-26(24,4)5)8-7-9-20(2)18-25(31)30-23-13-11-22(29)12-14-23/h7-10,15,18,22-23H,11-14,16-17H2,1-6H3,(H,30,31)/b9-7+,15-10+,19-8+,20-18+.
What are the key properties of CID 169177764?
CID 169177764 has a molecular weight of 423.43 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169177764 is sourced from PubChem (CID 169177764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).