CID 67530586

C20H22BO6 — CID 67530586

IUPAC—
SMILESCC(Cc1cccc(O[B]Oc2cccc(CC(C)C(=O)O)c2)c1)C(=O)O
InChIInChI=1S/C20H22BO6/c1-13(19(22)23)9-15-5-3-7-17(11-15)26-21-27-18-8-4-6-16(12-18)10-14(2)20(24)25/h3-8,11-14H,9-10H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyHDMMGHYSUKQFNM-UHFFFAOYSA-N
MW369.20 g/mol
LogP3.20
Rot. Bonds10

About CID 67530586

CID 67530586 (PubChem CID 67530586) has the molecular formula C20H22BO6 and a molecular weight of 369.20 g/mol.

Molecular Properties

Compound NameCID 67530586
PubChem CID67530586
Molecular FormulaC20H22BO6
Molecular Weight369.20 g/mol
Exact Mass369.15
IUPAC Name—
SMILESCC(Cc1cccc(O[B]Oc2cccc(CC(C)C(=O)O)c2)c1)C(=O)O
InChIInChI=1S/C20H22BO6/c1-13(19(22)23)9-15-5-3-7-17(11-15)26-21-27-18-8-4-6-16(12-18)10-14(2)20(24)25/h3-8,11-14H,9-10H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyHDMMGHYSUKQFNM-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
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

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3-(3-ethoxyphenyl)-2-methylpropanoic acid;zinc
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3-(3-aminophenyl)-2-methylpropanoic acid
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3-[3-(1,1-dioxothietan-3-yl)oxyphenyl]-2-methylpropanoic acid
CID 117457795
3-[3-(2-hydroxyethyl)phenyl]-2-methylpropanoic acid
CID 115112810
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
2-methyl-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 117444550
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
CID 69075658
CID 69075658
cyclopropane;2-methyl-3-[3-[(3-phenoxycyclobutyl)methoxy]phenyl]propanoic acid
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(2S)-2-(3-ethylphenoxy)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 67530586?
The IUPAC name of CID 67530586 (CID 67530586) is not available.
What is the SMILES notation for CID 67530586?
The canonical SMILES for CID 67530586 is CC(Cc1cccc(O[B]Oc2cccc(CC(C)C(=O)O)c2)c1)C(=O)O.
What is the InChIKey of CID 67530586?
The InChIKey is HDMMGHYSUKQFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BO6/c1-13(19(22)23)9-15-5-3-7-17(11-15)26-21-27-18-8-4-6-16(12-18)10-14(2)20(24)25/h3-8,11-14H,9-10H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of CID 67530586?
CID 67530586 has a molecular weight of 369.20 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67530586 is sourced from PubChem (CID 67530586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).