2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoic acid

C20H19BrO6 — CID 71652192

IUPAC2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(CC(OC(=O)/C=C/c2ccc(Br)cc2)C(=O)O)cc1OC
InChIInChI=1S/C20H19BrO6/c1-25-16-9-5-14(11-17(16)26-2)12-18(20(23)24)27-19(22)10-6-13-3-7-15(21)8-4-13/h3-11,18H,12H2,1-2H3,(H,23,24)/b10-6+
InChIKeyGZKPJZFKIWLJHP-UXBLZVDNSA-N
MW435.27 g/mol
LogP3.72
Rot. Bonds8

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

2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoic acid (PubChem CID 71652192) has the molecular formula C20H19BrO6 and a molecular weight of 435.27 g/mol. Its IUPAC name is 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoic acid
PubChem CID71652192
Molecular FormulaC20H19BrO6
Molecular Weight435.27 g/mol
Exact Mass434.04
IUPAC Name2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(CC(OC(=O)/C=C/c2ccc(Br)cc2)C(=O)O)cc1OC
InChIInChI=1S/C20H19BrO6/c1-25-16-9-5-14(11-17(16)26-2)12-18(20(23)24)27-19(22)10-6-13-3-7-15(21)8-4-13/h3-11,18H,12H2,1-2H3,(H,23,24)/b10-6+
InChIKeyGZKPJZFKIWLJHP-UXBLZVDNSA-N
XLogP3.72
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl Rosmarinate
CID 6479915
Melitric acid A
CID 10459878
(S)-3-{4-[(E)-3-(4-Bromo-phenyl)-3-phenyl-allyloxy]-phenyl}-2-ethoxy-propionic acid
CID 44320897
(S)-3-{4-[(Z)-3-(4-Bromo-phenyl)-3-phenyl-allyloxy]-phenyl}-2-ethoxy-propionic acid
CID 44321441
(S)-3-{4-[3,3-Bis-(4-bromo-phenyl)-allyloxy]-phenyl}-2-ethoxy-propionic acid
CID 44321572
Cimiciphenone
CID 71487912
3'-O-(8''-Z-Caffeoyl)Rosmarinic Acid
CID 10052949
Ethyl Rosmarinate
CID 44437692
Butyl Rosmarinate
CID 11953776
Isomelitric acid A
CID 21582559
(4Z)-4-(4-bromobenzylidene)-6,7-dimethoxy-1,4-dihydro-3H-isochromen-3-one
CID 5899977
3-[4-[3-[4-(4-Bromophenyl)phenoxy]propoxy]phenyl]-2-ethoxypropanoic acid
CID 44407519

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoic acid (CID 71652192) is 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoic acid is COc1ccc(CC(OC(=O)/C=C/c2ccc(Br)cc2)C(=O)O)cc1OC.
What is the InChIKey of 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoic acid?
The InChIKey is GZKPJZFKIWLJHP-UXBLZVDNSA-N. The full InChI is InChI=1S/C20H19BrO6/c1-25-16-9-5-14(11-17(16)26-2)12-18(20(23)24)27-19(22)10-6-13-3-7-15(21)8-4-13/h3-11,18H,12H2,1-2H3,(H,23,24)/b10-6+.
What are the key properties of 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoic acid?
2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoic acid has a molecular weight of 435.27 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-(3,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 71652192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).