CID 88937378

C23H17BN2O5 — CID 88937378

IUPAC—
SMILES[B]c1ccc(OCC(=O)O)c(-c2noc(-c3ccc(-c4ccc(OC)cc4)cc3)n2)c1
InChIInChI=1S/C23H17BN2O5/c1-29-18-9-6-15(7-10-18)14-2-4-16(5-3-14)23-25-22(26-31-23)19-12-17(24)8-11-20(19)30-13-21(27)28/h2-12H,13H2,1H3,(H,27,28)
InChIKeyBOKBSLMUATVHMS-UHFFFAOYSA-N
MW412.21 g/mol
LogP3.34
Rot. Bonds7

About CID 88937378

CID 88937378 (PubChem CID 88937378) has the molecular formula C23H17BN2O5 and a molecular weight of 412.21 g/mol.

Molecular Properties

Compound NameCID 88937378
PubChem CID88937378
Molecular FormulaC23H17BN2O5
Molecular Weight412.21 g/mol
Exact Mass412.12
IUPAC Name—
SMILES[B]c1ccc(OCC(=O)O)c(-c2noc(-c3ccc(-c4ccc(OC)cc4)cc3)n2)c1
InChIInChI=1S/C23H17BN2O5/c1-29-18-9-6-15(7-10-18)14-2-4-16(5-3-14)23-25-22(26-31-23)19-12-17(24)8-11-20(19)30-13-21(27)28/h2-12H,13H2,1H3,(H,27,28)
InChIKeyBOKBSLMUATVHMS-UHFFFAOYSA-N
XLogP3.34
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.21
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]acetic acid
CID 23010460
2-[2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]-N-phenylacetamide
CID 45032585
2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid
CID 23010360
2-[4-bromo-5-[4-(4-methoxyphenyl)phenyl]-2-(1,2,4-oxadiazol-3-yl)phenoxy]acetic acid
CID 67248220
2-[4-bromo-2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenoxy]acetic acid
CID 11575105
2-[4-[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid
CID 23010359
2-[3-(2,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 28806166
2-[2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]acetic acid
CID 23008204
2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19328687
2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenoxy]acetic acid
CID 23010469
1-[4-[3-(5-bromo-2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]propan-1-one
CID 167946886
2-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]-1-phenylethanone
CID 83284781

Frequently Asked Questions

What is the IUPAC name of CID 88937378?
The IUPAC name of CID 88937378 (CID 88937378) is not available.
What is the SMILES notation for CID 88937378?
The canonical SMILES for CID 88937378 is [B]c1ccc(OCC(=O)O)c(-c2noc(-c3ccc(-c4ccc(OC)cc4)cc3)n2)c1.
What is the InChIKey of CID 88937378?
The InChIKey is BOKBSLMUATVHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BN2O5/c1-29-18-9-6-15(7-10-18)14-2-4-16(5-3-14)23-25-22(26-31-23)19-12-17(24)8-11-20(19)30-13-21(27)28/h2-12H,13H2,1H3,(H,27,28).
What are the key properties of CID 88937378?
CID 88937378 has a molecular weight of 412.21 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88937378 is sourced from PubChem (CID 88937378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).