CID 153342128

C25H35BFN2O7P — CID 153342128

IUPAC—
SMILES[B]C(O)(OP1OCc2c(F)c(C(C)(C)C)cc(C(C)(C)C)c2O1)C(CCn1cc(C)c(=O)[nH]c1=O)OC
InChIInChI=1S/C25H35BFN2O7P/c1-14-12-29(22(31)28-21(14)30)10-9-18(33-8)25(26,32)36-37-34-13-15-19(27)16(23(2,3)4)11-17(20(15)35-37)24(5,6)7/h11-12,18,32H,9-10,13H2,1-8H3,(H,28,30,31)
InChIKeyZSNXQWBPUBPVEQ-UHFFFAOYSA-N
MW536.35 g/mol
LogP3.65
Rot. Bonds7

About CID 153342128

CID 153342128 (PubChem CID 153342128) has the molecular formula C25H35BFN2O7P and a molecular weight of 536.35 g/mol.

Molecular Properties

Compound NameCID 153342128
PubChem CID153342128
Molecular FormulaC25H35BFN2O7P
Molecular Weight536.35 g/mol
Exact Mass536.23
IUPAC Name—
SMILES[B]C(O)(OP1OCc2c(F)c(C(C)(C)C)cc(C(C)(C)C)c2O1)C(CCn1cc(C)c(=O)[nH]c1=O)OC
InChIInChI=1S/C25H35BFN2O7P/c1-14-12-29(22(31)28-21(14)30)10-9-18(33-8)25(26,32)36-37-34-13-15-19(27)16(23(2,3)4)11-17(20(15)35-37)24(5,6)7/h11-12,18,32H,9-10,13H2,1-8H3,(H,28,30,31)
InChIKeyZSNXQWBPUBPVEQ-UHFFFAOYSA-N
XLogP3.65
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.35
LogP ≤ 53.65
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 153342128?
The IUPAC name of CID 153342128 (CID 153342128) is not available.
What is the SMILES notation for CID 153342128?
The canonical SMILES for CID 153342128 is [B]C(O)(OP1OCc2c(F)c(C(C)(C)C)cc(C(C)(C)C)c2O1)C(CCn1cc(C)c(=O)[nH]c1=O)OC.
What is the InChIKey of CID 153342128?
The InChIKey is ZSNXQWBPUBPVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35BFN2O7P/c1-14-12-29(22(31)28-21(14)30)10-9-18(33-8)25(26,32)36-37-34-13-15-19(27)16(23(2,3)4)11-17(20(15)35-37)24(5,6)7/h11-12,18,32H,9-10,13H2,1-8H3,(H,28,30,31).
What are the key properties of CID 153342128?
CID 153342128 has a molecular weight of 536.35 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153342128 is sourced from PubChem (CID 153342128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).