CID 89374276

C21H15BO4 — CID 89374276

IUPAC—
SMILES[B]c1cc2c(c(C(=O)OC)c1)OC(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C21H15BO4/c1-24-20(23)17-12-16(22)13-18-19(17)26-21(25-18,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13H,1H3
InChIKeyTYPHWAOEVIPUMF-UHFFFAOYSA-N
MW342.16 g/mol
LogP2.94
Rot. Bonds3

About CID 89374276

CID 89374276 (PubChem CID 89374276) has the molecular formula C21H15BO4 and a molecular weight of 342.16 g/mol.

Molecular Properties

Compound NameCID 89374276
PubChem CID89374276
Molecular FormulaC21H15BO4
Molecular Weight342.16 g/mol
Exact Mass342.11
IUPAC Name—
SMILES[B]c1cc2c(c(C(=O)OC)c1)OC(c1ccccc1)(c1ccccc1)O2
InChIInChI=1S/C21H15BO4/c1-24-20(23)17-12-16(22)13-18-19(17)26-21(25-18,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13H,1H3
InChIKeyTYPHWAOEVIPUMF-UHFFFAOYSA-N
XLogP2.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-2,2-diphenyl-1,3-benzodioxole-4-carboxylate
CID 59642997
methyl (E)-3-(4-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)prop-2-enoate
CID 10248822
ethyl 7-butoxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate
CID 23516698
methyl 2,2-difluoro-6-iodo-1,3-benzodioxole-4-carboxylate
CID 162609009
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
CID 144556963
CID 144556963
(6-formyl-2,2-diphenyl-1,3-benzodioxol-4-yl) 2,2-diphenyl-7-phenylmethoxy-1,3-benzodioxole-5-carboxylate
CID 164819961
[6-[(2-methylpropan-2-yl)oxycarbonyl]-2,2-diphenyl-1,3-benzodioxol-4-yl] 7-[(7-hydroxy-2,2-diphenyl-1,3-benzodioxol-5-yl)methoxy]-2,2-diphenyl-1,3-benzodioxole-5-carboxylate
CID 164819954
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069
dimethyl 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate
CID 102133313
methyl 2-(diphenylcarbamoyl)benzoate
CID 785922

Frequently Asked Questions

What is the IUPAC name of CID 89374276?
The IUPAC name of CID 89374276 (CID 89374276) is not available.
What is the SMILES notation for CID 89374276?
The canonical SMILES for CID 89374276 is [B]c1cc2c(c(C(=O)OC)c1)OC(c1ccccc1)(c1ccccc1)O2.
What is the InChIKey of CID 89374276?
The InChIKey is TYPHWAOEVIPUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BO4/c1-24-20(23)17-12-16(22)13-18-19(17)26-21(25-18,14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13H,1H3.
What are the key properties of CID 89374276?
CID 89374276 has a molecular weight of 342.16 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89374276 is sourced from PubChem (CID 89374276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).