2-[2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate

C22H20Br2O6 — CID 155527138

IUPAC2-[2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OCCOC(=O)C(=C)C(O)c1ccc(Br)cc1)C(O)c1ccc(Br)cc1
InChIInChI=1S/C22H20Br2O6/c1-13(19(25)15-3-7-17(23)8-4-15)21(27)29-11-12-30-22(28)14(2)20(26)16-5-9-18(24)10-6-16/h3-10,19-20,25-26H,1-2,11-12H2
InChIKeyXUHLSVYKHPRMRG-UHFFFAOYSA-N
MW540.20 g/mol
LogP4.18
Rot. Bonds9

About 2-[2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate

2-[2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate (PubChem CID 155527138) has the molecular formula C22H20Br2O6 and a molecular weight of 540.20 g/mol. Its IUPAC name is 2-[2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate.

Molecular Properties

Compound Name2-[2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate
PubChem CID155527138
Molecular FormulaC22H20Br2O6
Molecular Weight540.20 g/mol
Exact Mass537.96
IUPAC Name2-[2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate
SMILESC=C(C(=O)OCCOC(=O)C(=C)C(O)c1ccc(Br)cc1)C(O)c1ccc(Br)cc1
InChIInChI=1S/C22H20Br2O6/c1-13(19(25)15-3-7-17(23)8-4-15)21(27)29-11-12-30-22(28)14(2)20(26)16-5-9-18(24)10-6-16/h3-10,19-20,25-26H,1-2,11-12H2
InChIKeyXUHLSVYKHPRMRG-UHFFFAOYSA-N
XLogP4.18
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.20
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate?
The IUPAC name of 2-[2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate (CID 155527138) is 2-[2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate.
What is the SMILES notation for 2-[2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate?
The canonical SMILES for 2-[2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate is C=C(C(=O)OCCOC(=O)C(=C)C(O)c1ccc(Br)cc1)C(O)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate?
The InChIKey is XUHLSVYKHPRMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2O6/c1-13(19(25)15-3-7-17(23)8-4-15)21(27)29-11-12-30-22(28)14(2)20(26)16-5-9-18(24)10-6-16/h3-10,19-20,25-26H,1-2,11-12H2.
What are the key properties of 2-[2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate?
2-[2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate has a molecular weight of 540.20 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoyloxy]ethyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate is sourced from PubChem (CID 155527138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).