CID 66779279

C23H22BrClNO4P — CID 66779279

IUPAC—
SMILESCC(C)[C@H](/N=[P+](\[O-])Oc1c(Cl)ccc2ccccc12)C(=O)O[C@@H](C)c1ccccc1Br
InChIInChI=1S/C23H22BrClNO4P/c1-14(2)21(23(27)29-15(3)17-9-6-7-11-19(17)24)26-31(28)30-22-18-10-5-4-8-16(18)12-13-20(22)25/h4-15,21H,1-3H3/t15-,21-/m0/s1
InChIKeyWDSFHRKOPXFZIK-BTYIYWSLSA-N
MW522.76 g/mol
LogP6.82
Rot. Bonds7

About CID 66779279

CID 66779279 (PubChem CID 66779279) has the molecular formula C23H22BrClNO4P and a molecular weight of 522.76 g/mol.

Molecular Properties

Compound NameCID 66779279
PubChem CID66779279
Molecular FormulaC23H22BrClNO4P
Molecular Weight522.76 g/mol
Exact Mass521.02
IUPAC Name—
SMILESCC(C)[C@H](/N=[P+](\[O-])Oc1c(Cl)ccc2ccccc12)C(=O)O[C@@H](C)c1ccccc1Br
InChIInChI=1S/C23H22BrClNO4P/c1-14(2)21(23(27)29-15(3)17-9-6-7-11-19(17)24)26-31(28)30-22-18-10-5-4-8-16(18)12-13-20(22)25/h4-15,21H,1-3H3/t15-,21-/m0/s1
InChIKeyWDSFHRKOPXFZIK-BTYIYWSLSA-N
XLogP6.82
TPSA70.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.76
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 66779279 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 66779279?
The IUPAC name of CID 66779279 (CID 66779279) is not available.
What is the SMILES notation for CID 66779279?
The canonical SMILES for CID 66779279 is CC(C)[C@H](/N=[P+](\[O-])Oc1c(Cl)ccc2ccccc12)C(=O)O[C@@H](C)c1ccccc1Br.
What is the InChIKey of CID 66779279?
The InChIKey is WDSFHRKOPXFZIK-BTYIYWSLSA-N. The full InChI is InChI=1S/C23H22BrClNO4P/c1-14(2)21(23(27)29-15(3)17-9-6-7-11-19(17)24)26-31(28)30-22-18-10-5-4-8-16(18)12-13-20(22)25/h4-15,21H,1-3H3/t15-,21-/m0/s1.
What are the key properties of CID 66779279?
CID 66779279 has a molecular weight of 522.76 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66779279 is sourced from PubChem (CID 66779279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).