CID 153342243

C26H33BFN2O7P — CID 153342243

IUPAC—
SMILES[B]C(O)(OP1OCc2c(F)c(C(C)(C)C)cc(C(C)(C)C)c2O1)C(CCn1cc(C#C)c(=O)[nH]c1=O)OC
InChIInChI=1S/C26H33BFN2O7P/c1-9-15-13-30(23(32)29-22(15)31)11-10-19(34-8)26(27,33)37-38-35-14-16-20(28)17(24(2,3)4)12-18(21(16)36-38)25(5,6)7/h1,12-13,19,33H,10-11,14H2,2-8H3,(H,29,31,32)
InChIKeyYPRSWYTUACYUKI-UHFFFAOYSA-N
MW546.34 g/mol
LogP3.32
Rot. Bonds7

About CID 153342243

CID 153342243 (PubChem CID 153342243) has the molecular formula C26H33BFN2O7P and a molecular weight of 546.34 g/mol.

Molecular Properties

Compound NameCID 153342243
PubChem CID153342243
Molecular FormulaC26H33BFN2O7P
Molecular Weight546.34 g/mol
Exact Mass546.21
IUPAC Name—
SMILES[B]C(O)(OP1OCc2c(F)c(C(C)(C)C)cc(C(C)(C)C)c2O1)C(CCn1cc(C#C)c(=O)[nH]c1=O)OC
InChIInChI=1S/C26H33BFN2O7P/c1-9-15-13-30(23(32)29-22(15)31)11-10-19(34-8)26(27,33)37-38-35-14-16-20(28)17(24(2,3)4)12-18(21(16)36-38)25(5,6)7/h1,12-13,19,33H,10-11,14H2,2-8H3,(H,29,31,32)
InChIKeyYPRSWYTUACYUKI-UHFFFAOYSA-N
XLogP3.32
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.34
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 153342243?
The IUPAC name of CID 153342243 (CID 153342243) is not available.
What is the SMILES notation for CID 153342243?
The canonical SMILES for CID 153342243 is [B]C(O)(OP1OCc2c(F)c(C(C)(C)C)cc(C(C)(C)C)c2O1)C(CCn1cc(C#C)c(=O)[nH]c1=O)OC.
What is the InChIKey of CID 153342243?
The InChIKey is YPRSWYTUACYUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BFN2O7P/c1-9-15-13-30(23(32)29-22(15)31)11-10-19(34-8)26(27,33)37-38-35-14-16-20(28)17(24(2,3)4)12-18(21(16)36-38)25(5,6)7/h1,12-13,19,33H,10-11,14H2,2-8H3,(H,29,31,32).
What are the key properties of CID 153342243?
CID 153342243 has a molecular weight of 546.34 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153342243 is sourced from PubChem (CID 153342243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).