CID 89286430

C23H21BBr2O3 — CID 89286430

IUPAC—
SMILES[B]c1cc(C(C)(c2ccc(OC)c(Br)c2)c2ccc(OC)c(Br)c2)ccc1OC
InChIInChI=1S/C23H21BBr2O3/c1-23(14-5-8-20(27-2)17(24)11-14,15-6-9-21(28-3)18(25)12-15)16-7-10-22(29-4)19(26)13-16/h5-13H,1-4H3
InChIKeyLKWQCQKPSAGZPP-UHFFFAOYSA-N
MW516.04 g/mol
LogP5.39
Rot. Bonds6

About CID 89286430

CID 89286430 (PubChem CID 89286430) has the molecular formula C23H21BBr2O3 and a molecular weight of 516.04 g/mol.

Molecular Properties

Compound NameCID 89286430
PubChem CID89286430
Molecular FormulaC23H21BBr2O3
Molecular Weight516.04 g/mol
Exact Mass514.00
IUPAC Name—
SMILES[B]c1cc(C(C)(c2ccc(OC)c(Br)c2)c2ccc(OC)c(Br)c2)ccc1OC
InChIInChI=1S/C23H21BBr2O3/c1-23(14-5-8-20(27-2)17(24)11-14,15-6-9-21(28-3)18(25)12-15)16-7-10-22(29-4)19(26)13-16/h5-13H,1-4H3
InChIKeyLKWQCQKPSAGZPP-UHFFFAOYSA-N
XLogP5.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.04
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(2-bromo-4-tert-butylphenyl) 3-bromo-4-methoxybenzoate
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3-(3-bromo-4-methoxyphenyl)-3,3-difluoropropanoic acid
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2-bromo-4-chloro-1-methoxybenzene
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N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-hydroxyacetamide
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3-[[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]amino]propanenitrile
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N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-oxopropanamide
CID 115176120
2-[(3-bromo-4-methoxyphenyl)-difluoromethyl]piperidine
CID 116839169
N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]-2-(methylamino)acetamide
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3-(3-bromo-4-methoxyphenyl)-3-hydroxypentanoic acid
CID 82050101
3-N-[2-(3-bromo-4-methoxyphenyl)-2-methylpropyl]propane-1,2,3-triamine
CID 115120194

Frequently Asked Questions

What is the IUPAC name of CID 89286430?
The IUPAC name of CID 89286430 (CID 89286430) is not available.
What is the SMILES notation for CID 89286430?
The canonical SMILES for CID 89286430 is [B]c1cc(C(C)(c2ccc(OC)c(Br)c2)c2ccc(OC)c(Br)c2)ccc1OC.
What is the InChIKey of CID 89286430?
The InChIKey is LKWQCQKPSAGZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BBr2O3/c1-23(14-5-8-20(27-2)17(24)11-14,15-6-9-21(28-3)18(25)12-15)16-7-10-22(29-4)19(26)13-16/h5-13H,1-4H3.
What are the key properties of CID 89286430?
CID 89286430 has a molecular weight of 516.04 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89286430 is sourced from PubChem (CID 89286430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).