CID 157128376

C32H29BBrO8 — CID 157128376

IUPAC—
SMILESCCOC(=O)c1cccc(-c2cccc(C=O)c2)c1.CCOC(=O)c1cccc(O[B]O)c1.O=Cc1cccc(Br)c1
InChIInChI=1S/C16H14O3.C9H10BO4.C7H5BrO/c1-2-19-16(18)15-8-4-7-14(10-15)13-6-3-5-12(9-13)11-17;1-2-13-9(11)7-4-3-5-8(6-7)14-10-12;8-7-3-1-2-6(4-7)5-9/h3-11H,2H2,1H3;3-6,12H,2H2,1H3;1-5H
InChIKeyRQLQQIZNIMQYEP-UHFFFAOYSA-N
MW632.29 g/mol
LogP6.37
Rot. Bonds9

About CID 157128376

CID 157128376 (PubChem CID 157128376) has the molecular formula C32H29BBrO8 and a molecular weight of 632.29 g/mol.

Molecular Properties

Compound NameCID 157128376
PubChem CID157128376
Molecular FormulaC32H29BBrO8
Molecular Weight632.29 g/mol
Exact Mass631.11
IUPAC Name—
SMILESCCOC(=O)c1cccc(-c2cccc(C=O)c2)c1.CCOC(=O)c1cccc(O[B]O)c1.O=Cc1cccc(Br)c1
InChIInChI=1S/C16H14O3.C9H10BO4.C7H5BrO/c1-2-19-16(18)15-8-4-7-14(10-15)13-6-3-5-12(9-13)11-17;1-2-13-9(11)7-4-3-5-8(6-7)14-10-12;8-7-3-1-2-6(4-7)5-9/h3-11H,2H2,1H3;3-6,12H,2H2,1H3;1-5H
InChIKeyRQLQQIZNIMQYEP-UHFFFAOYSA-N
XLogP6.37
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.29
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 157128376?
The IUPAC name of CID 157128376 (CID 157128376) is not available.
What is the SMILES notation for CID 157128376?
The canonical SMILES for CID 157128376 is CCOC(=O)c1cccc(-c2cccc(C=O)c2)c1.CCOC(=O)c1cccc(O[B]O)c1.O=Cc1cccc(Br)c1.
What is the InChIKey of CID 157128376?
The InChIKey is RQLQQIZNIMQYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3.C9H10BO4.C7H5BrO/c1-2-19-16(18)15-8-4-7-14(10-15)13-6-3-5-12(9-13)11-17;1-2-13-9(11)7-4-3-5-8(6-7)14-10-12;8-7-3-1-2-6(4-7)5-9/h3-11H,2H2,1H3;3-6,12H,2H2,1H3;1-5H.
What are the key properties of CID 157128376?
CID 157128376 has a molecular weight of 632.29 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157128376 is sourced from PubChem (CID 157128376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).