CID 138963218

C20H11Br4O5 — CID 138963218

IUPAC—
SMILESO=C(O)c1ccccc1[C]1c2cc(Br)c(O)c(Br)c2OC2C(Br)=C(O)C(Br)=CC12
InChIInChI=1S/C20H11Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,9,18,25-26H,(H,27,28)
InChIKeyVEIBHYKQHKSBPH-UHFFFAOYSA-N
MW650.92 g/mol
LogP6.42
Rot. Bonds2

About CID 138963218

CID 138963218 (PubChem CID 138963218) has the molecular formula C20H11Br4O5 and a molecular weight of 650.92 g/mol.

Molecular Properties

Compound NameCID 138963218
PubChem CID138963218
Molecular FormulaC20H11Br4O5
Molecular Weight650.92 g/mol
Exact Mass646.73
IUPAC Name—
SMILESO=C(O)c1ccccc1[C]1c2cc(Br)c(O)c(Br)c2OC2C(Br)=C(O)C(Br)=CC12
InChIInChI=1S/C20H11Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,9,18,25-26H,(H,27,28)
InChIKeyVEIBHYKQHKSBPH-UHFFFAOYSA-N
XLogP6.42
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.92
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze CID 138963218 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 138963218?
The IUPAC name of CID 138963218 (CID 138963218) is not available.
What is the SMILES notation for CID 138963218?
The canonical SMILES for CID 138963218 is O=C(O)c1ccccc1[C]1c2cc(Br)c(O)c(Br)c2OC2C(Br)=C(O)C(Br)=CC12.
What is the InChIKey of CID 138963218?
The InChIKey is VEIBHYKQHKSBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Br4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,9,18,25-26H,(H,27,28).
What are the key properties of CID 138963218?
CID 138963218 has a molecular weight of 650.92 g/mol, XLogP of 6.42, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 138963218 is sourced from PubChem (CID 138963218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).