CID 69117770

C20H22BO6 — CID 69117770

IUPAC—
SMILESCC(CC(=O)O)c1cccc(O[B]Oc2cccc(C(C)CC(=O)O)c2)c1
InChIInChI=1S/C20H22BO6/c1-13(9-19(22)23)15-5-3-7-17(11-15)26-21-27-18-8-4-6-16(12-18)14(2)10-20(24)25/h3-8,11-14H,9-10H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyLIIAKMZKQXDFPV-UHFFFAOYSA-N
MW369.20 g/mol
LogP3.84
Rot. Bonds10

About CID 69117770

CID 69117770 (PubChem CID 69117770) has the molecular formula C20H22BO6 and a molecular weight of 369.20 g/mol.

Molecular Properties

Compound NameCID 69117770
PubChem CID69117770
Molecular FormulaC20H22BO6
Molecular Weight369.20 g/mol
Exact Mass369.15
IUPAC Name—
SMILESCC(CC(=O)O)c1cccc(O[B]Oc2cccc(C(C)CC(=O)O)c2)c1
InChIInChI=1S/C20H22BO6/c1-13(9-19(22)23)15-5-3-7-17(11-15)26-21-27-18-8-4-6-16(12-18)14(2)10-20(24)25/h3-8,11-14H,9-10H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyLIIAKMZKQXDFPV-UHFFFAOYSA-N
XLogP3.84
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)butanoic acid
CID 71683749
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
3-[3-(fluoromethyl)phenyl]butanoic acid
CID 84666853
CID 67530586
CID 67530586
(3S)-3-naphthalen-2-ylbutanoic acid
CID 11350489
3-[4-(4-phenoxyphenoxy)phenyl]butanoic acid
CID 70842776
3-[3-(3-methylphenyl)phenyl]butanoic acid
CID 82543319
3-(3-propan-2-ylsulfonylphenyl)butanoic acid
CID 83957493
CID 66615112
CID 66615112
propan-2-yl 3-(3-methoxyphenyl)butanoate
CID 10799820
bis(2-aminoacetic acid);3-phenylbutanoic acid
CID 19068405
(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243

Frequently Asked Questions

What is the IUPAC name of CID 69117770?
The IUPAC name of CID 69117770 (CID 69117770) is not available.
What is the SMILES notation for CID 69117770?
The canonical SMILES for CID 69117770 is CC(CC(=O)O)c1cccc(O[B]Oc2cccc(C(C)CC(=O)O)c2)c1.
What is the InChIKey of CID 69117770?
The InChIKey is LIIAKMZKQXDFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BO6/c1-13(9-19(22)23)15-5-3-7-17(11-15)26-21-27-18-8-4-6-16(12-18)14(2)10-20(24)25/h3-8,11-14H,9-10H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of CID 69117770?
CID 69117770 has a molecular weight of 369.20 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69117770 is sourced from PubChem (CID 69117770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).