(E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid

C17H14Br2O4 — CID 155486743

IUPAC(E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)c(Br)c(Br)c1OCc1ccccc1
InChIInChI=1S/C17H14Br2O4/c1-22-13-9-12(7-8-14(20)21)15(18)16(19)17(13)23-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,20,21)/b8-7+
InChIKeyFMVFFTAUYLRGSC-BQYQJAHWSA-N
MW442.10 g/mol
LogP4.90
Rot. Bonds6

About (E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid

(E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid (PubChem CID 155486743) has the molecular formula C17H14Br2O4 and a molecular weight of 442.10 g/mol. Its IUPAC name is (E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
PubChem CID155486743
Molecular FormulaC17H14Br2O4
Molecular Weight442.10 g/mol
Exact Mass439.93
IUPAC Name(E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)c(Br)c(Br)c1OCc1ccccc1
InChIInChI=1S/C17H14Br2O4/c1-22-13-9-12(7-8-14(20)21)15(18)16(19)17(13)23-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,20,21)/b8-7+
InChIKeyFMVFFTAUYLRGSC-BQYQJAHWSA-N
XLogP4.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.10
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 53401732
3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 76899319
(E)-3-(2-methoxy-5-phenylmethoxyphenyl)prop-2-enoic acid
CID 11414899
(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 121010104
3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4209529
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947
3-[4-[(4-ethoxyphenyl)methoxy]-2,3,5-trimethoxyphenyl]prop-2-enoic acid
CID 141140361
3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 57362942
3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 20990656
3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997960
3-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 1008179
ethyl 3-[2-bromo-4-[(4-ethoxyphenyl)methoxy]-3,5-dimethoxyphenyl]prop-2-enoate
CID 141140358

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid (CID 155486743) is (E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid is COc1cc(/C=C/C(=O)O)c(Br)c(Br)c1OCc1ccccc1.
What is the InChIKey of (E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid?
The InChIKey is FMVFFTAUYLRGSC-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H14Br2O4/c1-22-13-9-12(7-8-14(20)21)15(18)16(19)17(13)23-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,20,21)/b8-7+.
What are the key properties of (E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid?
(E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid has a molecular weight of 442.10 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 155486743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).