1,3,5-tribromo-2-[[(E)-3-phenylprop-2-enoxy]methyl]-4,6-bis(prop-2-enoxymethyl)benzene

C24H25Br3O3 — CID 10919097

IUPAC1,3,5-tribromo-2-[[(E)-3-phenylprop-2-enoxy]methyl]-4,6-bis(prop-2-enoxymethyl)benzene
SMILESC=CCOCc1c(Br)c(COCC=C)c(Br)c(COC/C=C/c2ccccc2)c1Br
InChIInChI=1S/C24H25Br3O3/c1-3-12-28-15-19-22(25)20(16-29-13-4-2)24(27)21(23(19)26)17-30-14-8-11-18-9-6-5-7-10-18/h3-11H,1-2,12-17H2/b11-8+
InChIKeyNSPWZVITHVFMTN-DHZHZOJOSA-N
MW601.17 g/mol
LogP7.61
Rot. Bonds13

About 1,3,5-tribromo-2-[[(E)-3-phenylprop-2-enoxy]methyl]-4,6-bis(prop-2-enoxymethyl)benzene

1,3,5-tribromo-2-[[(E)-3-phenylprop-2-enoxy]methyl]-4,6-bis(prop-2-enoxymethyl)benzene (PubChem CID 10919097) has the molecular formula C24H25Br3O3 and a molecular weight of 601.17 g/mol. Its IUPAC name is 1,3,5-tribromo-2-[[(E)-3-phenylprop-2-enoxy]methyl]-4,6-bis(prop-2-enoxymethyl)benzene.

Molecular Properties

Compound Name1,3,5-tribromo-2-[[(E)-3-phenylprop-2-enoxy]methyl]-4,6-bis(prop-2-enoxymethyl)benzene
PubChem CID10919097
Molecular FormulaC24H25Br3O3
Molecular Weight601.17 g/mol
Exact Mass597.94
IUPAC Name1,3,5-tribromo-2-[[(E)-3-phenylprop-2-enoxy]methyl]-4,6-bis(prop-2-enoxymethyl)benzene
SMILESC=CCOCc1c(Br)c(COCC=C)c(Br)c(COC/C=C/c2ccccc2)c1Br
InChIInChI=1S/C24H25Br3O3/c1-3-12-28-15-19-22(25)20(16-29-13-4-2)24(27)21(23(19)26)17-30-14-8-11-18-9-6-5-7-10-18/h3-11H,1-2,12-17H2/b11-8+
InChIKeyNSPWZVITHVFMTN-DHZHZOJOSA-N
XLogP7.61
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.17
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3,5-tribromo-2-[[(E)-3-phenylprop-2-enoxy]methyl]-4,6-bis(prop-2-enoxymethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3,5-tris[[(E)-3-phenylprop-2-enoxy]methyl]benzene
CID 15531172
3-(2-bromoethoxy)prop-1-enylbenzene
CID 72731799
[(E)-3-[4-[(E)-3-phenylprop-2-enoxy]butoxy]prop-1-enyl]benzene
CID 15531171
1-iodo-4-(3-phenylprop-2-enoxymethyl)benzene
CID 77070500
3-bromo-5-[[(E)-3-phenylprop-2-enoxy]methyl]pyridine
CID 104809756
N-[2-[(E)-3-phenylprop-2-enoxy]ethyl]-N-prop-2-enylprop-2-en-1-amine
CID 70684171
[(Z)-4-prop-2-enoxybut-2-enoxy]methylbenzene
CID 11053131
[(E)-3-[(E)-4-iodobut-2-enoxy]prop-1-enyl]benzene
CID 135085265
2-[[(E)-3-phenylprop-2-enoxy]methyl]furan-3-carboxylic acid
CID 43477539
2-[[(E)-3-phenylprop-2-enoxy]methyl]prop-2-en-1-amine
CID 103074242
2-[(Z)-3-phenylprop-2-enoxy]ethanol
CID 11679907
[(E)-3-phenylprop-2-enyl] prop-2-enyl carbonate
CID 13272699

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tribromo-2-[[(E)-3-phenylprop-2-enoxy]methyl]-4,6-bis(prop-2-enoxymethyl)benzene?
The IUPAC name of 1,3,5-tribromo-2-[[(E)-3-phenylprop-2-enoxy]methyl]-4,6-bis(prop-2-enoxymethyl)benzene (CID 10919097) is 1,3,5-tribromo-2-[[(E)-3-phenylprop-2-enoxy]methyl]-4,6-bis(prop-2-enoxymethyl)benzene.
What is the SMILES notation for 1,3,5-tribromo-2-[[(E)-3-phenylprop-2-enoxy]methyl]-4,6-bis(prop-2-enoxymethyl)benzene?
The canonical SMILES for 1,3,5-tribromo-2-[[(E)-3-phenylprop-2-enoxy]methyl]-4,6-bis(prop-2-enoxymethyl)benzene is C=CCOCc1c(Br)c(COCC=C)c(Br)c(COC/C=C/c2ccccc2)c1Br.
What is the InChIKey of 1,3,5-tribromo-2-[[(E)-3-phenylprop-2-enoxy]methyl]-4,6-bis(prop-2-enoxymethyl)benzene?
The InChIKey is NSPWZVITHVFMTN-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H25Br3O3/c1-3-12-28-15-19-22(25)20(16-29-13-4-2)24(27)21(23(19)26)17-30-14-8-11-18-9-6-5-7-10-18/h3-11H,1-2,12-17H2/b11-8+.
What are the key properties of 1,3,5-tribromo-2-[[(E)-3-phenylprop-2-enoxy]methyl]-4,6-bis(prop-2-enoxymethyl)benzene?
1,3,5-tribromo-2-[[(E)-3-phenylprop-2-enoxy]methyl]-4,6-bis(prop-2-enoxymethyl)benzene has a molecular weight of 601.17 g/mol, XLogP of 7.61, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tribromo-2-[[(E)-3-phenylprop-2-enoxy]methyl]-4,6-bis(prop-2-enoxymethyl)benzene is sourced from PubChem (CID 10919097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).