CID 91465610

C19H21BO4 — CID 91465610

IUPAC—
SMILESCC.[B]C1(C)C=Cc2c(O)c(C(=O)OCC)c3ccccc3c2O1
InChIInChI=1S/C17H15BO4.C2H6/c1-3-21-16(20)13-10-6-4-5-7-11(10)15-12(14(13)19)8-9-17(2,18)22-15;1-2/h4-9,19H,3H2,1-2H3;1-2H3
InChIKeyFNRJKAWBTLPDGD-UHFFFAOYSA-N
MW324.19 g/mol
LogP4.04
Rot. Bonds2

About CID 91465610

CID 91465610 (PubChem CID 91465610) has the molecular formula C19H21BO4 and a molecular weight of 324.19 g/mol.

Molecular Properties

Compound NameCID 91465610
PubChem CID91465610
Molecular FormulaC19H21BO4
Molecular Weight324.19 g/mol
Exact Mass324.15
IUPAC Name—
SMILESCC.[B]C1(C)C=Cc2c(O)c(C(=O)OCC)c3ccccc3c2O1
InChIInChI=1S/C17H15BO4.C2H6/c1-3-21-16(20)13-10-6-4-5-7-11(10)15-12(14(13)19)8-9-17(2,18)22-15;1-2/h4-9,19H,3H2,1-2H3;1-2H3
InChIKeyFNRJKAWBTLPDGD-UHFFFAOYSA-N
XLogP4.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 91465610 with MolForge

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

Launch Full Analysis

Related Compounds

CID 20579945
CID 20579945
ethyl 2,2,5-triphenylbenzo[h]chromene-6-carboxylate
CID 18316931
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 2-(4-bromophenyl)-6-hydroxy-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate
CID 121483698
ethyl 2-hydroxy-4-phenylnaphthalene-1-carboxylate
CID 13200815
ethyl 5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 678599
ethyl 1-bromo-6,11-dioxotetracene-5-carboxylate
CID 101115877
methyl 6-hydroxy-2-methyl-2-(4-methylpentyl)benzo[h]chromene-5-carboxylate
CID 75202399
ethyl 4-hydroxy-5-methyl-2-phenylfuran-3-carboxylate
CID 117059608
ethyl 6-(2-oxoethyl)-2-(4-phenylphenyl)-2-(4-propoxyphenyl)benzo[h]chromene-5-carboxylate
CID 145126589
ethyl 5-hydroxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate
CID 869250
ethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
CID 12677994

Frequently Asked Questions

What is the IUPAC name of CID 91465610?
The IUPAC name of CID 91465610 (CID 91465610) is not available.
What is the SMILES notation for CID 91465610?
The canonical SMILES for CID 91465610 is CC.[B]C1(C)C=Cc2c(O)c(C(=O)OCC)c3ccccc3c2O1.
What is the InChIKey of CID 91465610?
The InChIKey is FNRJKAWBTLPDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BO4.C2H6/c1-3-21-16(20)13-10-6-4-5-7-11(10)15-12(14(13)19)8-9-17(2,18)22-15;1-2/h4-9,19H,3H2,1-2H3;1-2H3.
What are the key properties of CID 91465610?
CID 91465610 has a molecular weight of 324.19 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91465610 is sourced from PubChem (CID 91465610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).