CID 15359798

C22H23Br2N2O7P — CID 15359798

IUPAC—
SMILESCCOP1(OCC)(OCC)OC2(C(=O)Nc3ccc(Br)cc32)C2(O1)C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C22H23Br2N2O7P/c1-4-29-34(30-5-2,31-6-3)32-21(15-11-13(23)7-9-17(15)25-19(21)27)22(33-34)16-12-14(24)8-10-18(16)26-20(22)28/h7-12H,4-6H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyXXHGHXOJZFHXER-UHFFFAOYSA-N
MW618.22 g/mol
LogP5.49
Rot. Bonds6

About CID 15359798

CID 15359798 (PubChem CID 15359798) has the molecular formula C22H23Br2N2O7P and a molecular weight of 618.22 g/mol.

Molecular Properties

Compound NameCID 15359798
PubChem CID15359798
Molecular FormulaC22H23Br2N2O7P
Molecular Weight618.22 g/mol
Exact Mass615.96
IUPAC Name—
SMILESCCOP1(OCC)(OCC)OC2(C(=O)Nc3ccc(Br)cc32)C2(O1)C(=O)Nc1ccc(Br)cc12
InChIInChI=1S/C22H23Br2N2O7P/c1-4-29-34(30-5-2,31-6-3)32-21(15-11-13(23)7-9-17(15)25-19(21)27)22(33-34)16-12-14(24)8-10-18(16)26-20(22)28/h7-12H,4-6H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyXXHGHXOJZFHXER-UHFFFAOYSA-N
XLogP5.49
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.22
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 15359798?
The IUPAC name of CID 15359798 (CID 15359798) is not available.
What is the SMILES notation for CID 15359798?
The canonical SMILES for CID 15359798 is CCOP1(OCC)(OCC)OC2(C(=O)Nc3ccc(Br)cc32)C2(O1)C(=O)Nc1ccc(Br)cc12.
What is the InChIKey of CID 15359798?
The InChIKey is XXHGHXOJZFHXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Br2N2O7P/c1-4-29-34(30-5-2,31-6-3)32-21(15-11-13(23)7-9-17(15)25-19(21)27)22(33-34)16-12-14(24)8-10-18(16)26-20(22)28/h7-12H,4-6H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of CID 15359798?
CID 15359798 has a molecular weight of 618.22 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 15359798 is sourced from PubChem (CID 15359798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).