(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid

C12H13BrO5 — CID 121010104

IUPAC(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)c(Br)c(OC)c1OC
InChIInChI=1S/C12H13BrO5/c1-16-8-6-7(4-5-9(14)15)10(13)12(18-3)11(8)17-2/h4-6H,1-3H3,(H,14,15)/b5-4+
InChIKeyKVWPCSGGAVOLHJ-SNAWJCMRSA-N
MW317.14 g/mol
LogP2.57
Rot. Bonds5

About (E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid

(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid (PubChem CID 121010104) has the molecular formula C12H13BrO5 and a molecular weight of 317.14 g/mol. Its IUPAC name is (E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid
PubChem CID121010104
Molecular FormulaC12H13BrO5
Molecular Weight317.14 g/mol
Exact Mass315.99
IUPAC Name(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)c(Br)c(OC)c1OC
InChIInChI=1S/C12H13BrO5/c1-16-8-6-7(4-5-9(14)15)10(13)12(18-3)11(8)17-2/h4-6H,1-3H3,(H,14,15)/b5-4+
InChIKeyKVWPCSGGAVOLHJ-SNAWJCMRSA-N
XLogP2.57
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chloro-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 175120401
3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 57362942
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
(E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 155486743
3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid
CID 876360
3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 53403843
3-(2,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 25201765
(E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid
CID 112621467
3-(2-amino-3,4-dimethoxyphenyl)prop-2-enoic acid
CID 139751034
(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-enoic acid
CID 898902
(3-bromo-4-formyl-2,6-dimethoxyphenyl) acetate
CID 22633147
(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)-N-[(E)-(2-fluorophenyl)methylideneamino]prop-2-enamide
CID 141437051

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid (CID 121010104) is (E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid is COc1cc(/C=C/C(=O)O)c(Br)c(OC)c1OC.
What is the InChIKey of (E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid?
The InChIKey is KVWPCSGGAVOLHJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H13BrO5/c1-16-8-6-7(4-5-9(14)15)10(13)12(18-3)11(8)17-2/h4-6H,1-3H3,(H,14,15)/b5-4+.
What are the key properties of (E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid?
(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid has a molecular weight of 317.14 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 121010104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).