5-(3-bromopropyl)-1,2,3-tris(phenylmethoxy)benzene

C30H29BrO3 — CID 11103292

IUPAC5-(3-bromopropyl)-1,2,3-tris(phenylmethoxy)benzene
SMILESBrCCCc1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C30H29BrO3/c31-18-10-17-27-19-28(32-21-24-11-4-1-5-12-24)30(34-23-26-15-8-3-9-16-26)29(20-27)33-22-25-13-6-2-7-14-25/h1-9,11-16,19-20H,10,17-18,21-23H2
InChIKeyXNVJSIGIIDCVTA-UHFFFAOYSA-N
MW517.46 g/mol
LogP7.75
Rot. Bonds12

About 5-(3-bromopropyl)-1,2,3-tris(phenylmethoxy)benzene

5-(3-bromopropyl)-1,2,3-tris(phenylmethoxy)benzene (PubChem CID 11103292) has the molecular formula C30H29BrO3 and a molecular weight of 517.46 g/mol. Its IUPAC name is 5-(3-bromopropyl)-1,2,3-tris(phenylmethoxy)benzene.

Molecular Properties

Compound Name5-(3-bromopropyl)-1,2,3-tris(phenylmethoxy)benzene
PubChem CID11103292
Molecular FormulaC30H29BrO3
Molecular Weight517.46 g/mol
Exact Mass516.13
IUPAC Name5-(3-bromopropyl)-1,2,3-tris(phenylmethoxy)benzene
SMILESBrCCCc1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C30H29BrO3/c31-18-10-17-27-19-28(32-21-24-11-4-1-5-12-24)30(34-23-26-15-8-3-9-16-26)29(20-27)33-22-25-13-6-2-7-14-25/h1-9,11-16,19-20H,10,17-18,21-23H2
InChIKeyXNVJSIGIIDCVTA-UHFFFAOYSA-N
XLogP7.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.46
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-[3,4,5-tris(phenylmethoxy)phenyl]propan-1-amine
CID 170120843
1-(5-bromopentoxy)-2-phenylmethoxybenzene
CID 70388303
5-pentyl-2,3-bis(phenylmethoxy)benzoic acid
CID 118026037
3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde
CID 101265735
2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
CID 11040205
[3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol
CID 10431016
N-[2-[3-methoxy-4,5-bis(phenylmethoxy)phenyl]ethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 45047916
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
3-(3,4-dimethoxy-5-phenylmethoxyphenyl)propanal
CID 71659035
(E)-3-[3,4,5-tris(phenylmethoxy)phenyl]prop-2-en-1-ol
CID 11775336
4-(bromomethyl)-1-iodo-2-phenylmethoxybenzene
CID 73333847
5-(bromomethyl)-1,3-bis(phenylmethoxy)-2-propan-2-ylbenzene
CID 165177480

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromopropyl)-1,2,3-tris(phenylmethoxy)benzene?
The IUPAC name of 5-(3-bromopropyl)-1,2,3-tris(phenylmethoxy)benzene (CID 11103292) is 5-(3-bromopropyl)-1,2,3-tris(phenylmethoxy)benzene.
What is the SMILES notation for 5-(3-bromopropyl)-1,2,3-tris(phenylmethoxy)benzene?
The canonical SMILES for 5-(3-bromopropyl)-1,2,3-tris(phenylmethoxy)benzene is BrCCCc1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of 5-(3-bromopropyl)-1,2,3-tris(phenylmethoxy)benzene?
The InChIKey is XNVJSIGIIDCVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrO3/c31-18-10-17-27-19-28(32-21-24-11-4-1-5-12-24)30(34-23-26-15-8-3-9-16-26)29(20-27)33-22-25-13-6-2-7-14-25/h1-9,11-16,19-20H,10,17-18,21-23H2.
What are the key properties of 5-(3-bromopropyl)-1,2,3-tris(phenylmethoxy)benzene?
5-(3-bromopropyl)-1,2,3-tris(phenylmethoxy)benzene has a molecular weight of 517.46 g/mol, XLogP of 7.75, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromopropyl)-1,2,3-tris(phenylmethoxy)benzene is sourced from PubChem (CID 11103292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).