prop-2-enyl 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate

C23H23BrO6 — CID 71654195

IUPACprop-2-enyl 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate
SMILESC=CCOC(=O)C(Cc1ccc(OC)c(OC)c1)OC(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C23H23BrO6/c1-4-13-29-23(26)21(15-17-7-11-19(27-2)20(14-17)28-3)30-22(25)12-8-16-5-9-18(24)10-6-16/h4-12,14,21H,1,13,15H2,2-3H3/b12-8+
InChIKeyTWAPTPUVASEHFV-XYOKQWHBSA-N
MW475.34 g/mol
LogP4.36
Rot. Bonds10

About prop-2-enyl 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate

prop-2-enyl 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 71654195) has the molecular formula C23H23BrO6 and a molecular weight of 475.34 g/mol. Its IUPAC name is prop-2-enyl 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate
PubChem CID71654195
Molecular FormulaC23H23BrO6
Molecular Weight475.34 g/mol
Exact Mass474.07
IUPAC Nameprop-2-enyl 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate
SMILESC=CCOC(=O)C(Cc1ccc(OC)c(OC)c1)OC(=O)/C=C/c1ccc(Br)cc1
InChIInChI=1S/C23H23BrO6/c1-4-13-29-23(26)21(15-17-7-11-19(27-2)20(14-17)28-3)30-22(25)12-8-16-5-9-18(24)10-6-16/h4-12,14,21H,1,13,15H2,2-3H3/b12-8+
InChIKeyTWAPTPUVASEHFV-XYOKQWHBSA-N
XLogP4.36
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(3,4-dimethoxyphenyl)-1-oxo-1-prop-2-enoxypropan-2-yl] (E)-4-(4-bromophenyl)but-2-enoate
CID 71698903
prop-2-enyl 3-(3,4-dimethoxyphenyl)-2-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]oxypropanoate
CID 71654357
prop-2-enyl (2S)-3-[3,4-bis(prop-2-enoxy)phenyl]-2-[(E)-3-[3,4-bis(prop-2-enoxy)phenyl]prop-2-enoyl]oxypropanoate
CID 10973744
prop-2-enyl 2-hydroxy-3-(4-methoxy-3-prop-2-enoxyphenyl)propanoate
CID 149406370
N-[(4-bromophenyl)methyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 72688828
3-(3,4-dimethoxyphenyl)-2-[(E)-4-(3,4-dimethoxyphenyl)but-2-enoyl]oxypropanoic acid
CID 71699167
(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enamide
CID 125467212
prop-2-enyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate
CID 91684856
3-(3,4-dimethoxyphenyl)-2-[(E)-3-(2-fluorophenyl)prop-2-enoyl]oxypropanoic acid
CID 71652193
(3,4-dimethoxyphenyl)methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 9097097
(E)-3-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 26364650
(E)-3-(4-bromophenyl)-1-[2-methoxy-4,6-bis(prop-2-enoxy)phenyl]prop-2-en-1-one
CID 67347655

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of prop-2-enyl 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate (CID 71654195) is prop-2-enyl 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for prop-2-enyl 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for prop-2-enyl 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate is C=CCOC(=O)C(Cc1ccc(OC)c(OC)c1)OC(=O)/C=C/c1ccc(Br)cc1.
What is the InChIKey of prop-2-enyl 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is TWAPTPUVASEHFV-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H23BrO6/c1-4-13-29-23(26)21(15-17-7-11-19(27-2)20(14-17)28-3)30-22(25)12-8-16-5-9-18(24)10-6-16/h4-12,14,21H,1,13,15H2,2-3H3/b12-8+.
What are the key properties of prop-2-enyl 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate?
prop-2-enyl 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 475.34 g/mol, XLogP of 4.36, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 71654195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).