CID 123937819

C26H29BNO3 — CID 123937819

IUPAC—
SMILESCCC(=C(c1ccc(O[B]O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIInChI=1S/C26H29BNO3/c1-4-25(20-8-6-5-7-9-20)26(22-12-16-24(17-13-22)31-27-29)21-10-14-23(15-11-21)30-19-18-28(2)3/h5-17,29H,4,18-19H2,1-3H3
InChIKeyQOQJODVOLORONH-UHFFFAOYSA-N
MW414.33 g/mol
LogP4.90
Rot. Bonds10

About CID 123937819

CID 123937819 (PubChem CID 123937819) has the molecular formula C26H29BNO3 and a molecular weight of 414.33 g/mol.

Molecular Properties

Compound NameCID 123937819
PubChem CID123937819
Molecular FormulaC26H29BNO3
Molecular Weight414.33 g/mol
Exact Mass414.22
IUPAC Name—
SMILESCCC(=C(c1ccc(O[B]O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIInChI=1S/C26H29BNO3/c1-4-25(20-8-6-5-7-9-20)26(22-12-16-24(17-13-22)31-27-29)21-10-14-23(15-11-21)30-19-18-28(2)3/h5-17,29H,4,18-19H2,1-3H3
InChIKeyQOQJODVOLORONH-UHFFFAOYSA-N
XLogP4.90
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 177403376
bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride
CID 174812460
N,N-dimethyl-2-[4-[(E)-1-(4-methylsulfinylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 14509105
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol
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2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
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CID 14509093
3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 67686127
4-[(Z)-1-[4-[6-(dimethylamino)hexoxy]phenyl]-2-phenylbut-1-enyl]phenol
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N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylformamide
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Frequently Asked Questions

What is the IUPAC name of CID 123937819?
The IUPAC name of CID 123937819 (CID 123937819) is not available.
What is the SMILES notation for CID 123937819?
The canonical SMILES for CID 123937819 is CCC(=C(c1ccc(O[B]O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.
What is the InChIKey of CID 123937819?
The InChIKey is QOQJODVOLORONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BNO3/c1-4-25(20-8-6-5-7-9-20)26(22-12-16-24(17-13-22)31-27-29)21-10-14-23(15-11-21)30-19-18-28(2)3/h5-17,29H,4,18-19H2,1-3H3.
What are the key properties of CID 123937819?
CID 123937819 has a molecular weight of 414.33 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123937819 is sourced from PubChem (CID 123937819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).