CID 20579945

C16H13BO4 — CID 20579945

IUPAC—
SMILES[B]C1(C)C=Cc2c(C(=O)OC)c(O)c3ccccc3c2O1
InChIInChI=1S/C16H13BO4/c1-16(17)8-7-11-12(15(19)20-2)13(18)9-5-3-4-6-10(9)14(11)21-16/h3-8,18H,1-2H3
InChIKeyYGPRUCAPTHOEEL-UHFFFAOYSA-N
MW280.09 g/mol
LogP2.62
Rot. Bonds1

About CID 20579945

CID 20579945 (PubChem CID 20579945) has the molecular formula C16H13BO4 and a molecular weight of 280.09 g/mol.

Molecular Properties

Compound NameCID 20579945
PubChem CID20579945
Molecular FormulaC16H13BO4
Molecular Weight280.09 g/mol
Exact Mass280.09
IUPAC Name—
SMILES[B]C1(C)C=Cc2c(C(=O)OC)c(O)c3ccccc3c2O1
InChIInChI=1S/C16H13BO4/c1-16(17)8-7-11-12(15(19)20-2)13(18)9-5-3-4-6-10(9)14(11)21-16/h3-8,18H,1-2H3
InChIKeyYGPRUCAPTHOEEL-UHFFFAOYSA-N
XLogP2.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.09
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-hydroxy-2-methyl-2-(4-methylpentyl)benzo[h]chromene-5-carboxylate
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methyl 6-hydroxy-2,2-dimethyl-8-(trifluoromethyl)benzo[h]chromene-5-carboxylate
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methyl 6-acetyloxy-2,2-diphenylbenzo[h]chromene-5-carboxylate
CID 15332725
methyl 6-(2-methylpropanoyloxy)-2,2-diphenylbenzo[h]chromene-5-carboxylate
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methyl (11R,15R)-8-hydroxy-13,13,16,16-tetramethyl-12,14,17-trioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8-pentaene-9-carboxylate
CID 24879942
(4-ethylpiperazin-1-yl)-(6-hydroxy-2,2-dimethylbenzo[h]chromen-5-yl)methanone
CID 142739977
CID 20579942
CID 20579942
methyl 11-methyl-3,3-diphenylnaphtho[1,2-h]chromene-12-carboxylate
CID 22412475
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
methyl (11S,15R)-8-hydroxy-14,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate
CID 71812452
dimethyl (1S,5R,17S)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.01,5.06,15.09,14.018,27.021,26]octacosa-6(15),7,9,11,13,18(27),19,21,23,25-decaene-7,19-dicarboxylate
CID 14777446

Frequently Asked Questions

What is the IUPAC name of CID 20579945?
The IUPAC name of CID 20579945 (CID 20579945) is not available.
What is the SMILES notation for CID 20579945?
The canonical SMILES for CID 20579945 is [B]C1(C)C=Cc2c(C(=O)OC)c(O)c3ccccc3c2O1.
What is the InChIKey of CID 20579945?
The InChIKey is YGPRUCAPTHOEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BO4/c1-16(17)8-7-11-12(15(19)20-2)13(18)9-5-3-4-6-10(9)14(11)21-16/h3-8,18H,1-2H3.
What are the key properties of CID 20579945?
CID 20579945 has a molecular weight of 280.09 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20579945 is sourced from PubChem (CID 20579945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).