2-[4-bromo-2-formyl-5-[3-[(E)-3-formyloxyprop-1-enyl]-4-methoxyphenyl]thiophen-3-yl]oxyacetic acid;methanol

C19H19BrO8S — CID 143098025

IUPAC2-[4-bromo-2-formyl-5-[3-[(E)-3-formyloxyprop-1-enyl]-4-methoxyphenyl]thiophen-3-yl]oxyacetic acid;methanol
SMILESCO.COc1ccc(-c2sc(C=O)c(OCC(=O)O)c2Br)cc1/C=C/COC=O
InChIInChI=1S/C18H15BrO7S.CH4O/c1-24-13-5-4-12(7-11(13)3-2-6-25-10-21)18-16(19)17(14(8-20)27-18)26-9-15(22)23;1-2/h2-5,7-8,10H,6,9H2,1H3,(H,22,23);2H,1H3/b3-2+;
InChIKeyNCKDCDNVECWUOV-SQQVDAMQSA-N
MW487.32 g/mol
LogP3.26
Rot. Bonds10

About 2-[4-bromo-2-formyl-5-[3-[(E)-3-formyloxyprop-1-enyl]-4-methoxyphenyl]thiophen-3-yl]oxyacetic acid;methanol

2-[4-bromo-2-formyl-5-[3-[(E)-3-formyloxyprop-1-enyl]-4-methoxyphenyl]thiophen-3-yl]oxyacetic acid;methanol (PubChem CID 143098025) has the molecular formula C19H19BrO8S and a molecular weight of 487.32 g/mol. Its IUPAC name is 2-[4-bromo-2-formyl-5-[3-[(E)-3-formyloxyprop-1-enyl]-4-methoxyphenyl]thiophen-3-yl]oxyacetic acid;methanol.

Molecular Properties

Compound Name2-[4-bromo-2-formyl-5-[3-[(E)-3-formyloxyprop-1-enyl]-4-methoxyphenyl]thiophen-3-yl]oxyacetic acid;methanol
PubChem CID143098025
Molecular FormulaC19H19BrO8S
Molecular Weight487.32 g/mol
Exact Mass486.00
IUPAC Name2-[4-bromo-2-formyl-5-[3-[(E)-3-formyloxyprop-1-enyl]-4-methoxyphenyl]thiophen-3-yl]oxyacetic acid;methanol
SMILESCO.COc1ccc(-c2sc(C=O)c(OCC(=O)O)c2Br)cc1/C=C/COC=O
InChIInChI=1S/C18H15BrO7S.CH4O/c1-24-13-5-4-12(7-11(13)3-2-6-25-10-21)18-16(19)17(14(8-20)27-18)26-9-15(22)23;1-2/h2-5,7-8,10H,6,9H2,1H3,(H,22,23);2H,1H3/b3-2+;
InChIKeyNCKDCDNVECWUOV-SQQVDAMQSA-N
XLogP3.26
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.32
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-formyl-5-[3-[(E)-3-formyloxyprop-1-enyl]-4-methoxyphenyl]thiophen-3-yl]oxyacetic acid;methanol?
The IUPAC name of 2-[4-bromo-2-formyl-5-[3-[(E)-3-formyloxyprop-1-enyl]-4-methoxyphenyl]thiophen-3-yl]oxyacetic acid;methanol (CID 143098025) is 2-[4-bromo-2-formyl-5-[3-[(E)-3-formyloxyprop-1-enyl]-4-methoxyphenyl]thiophen-3-yl]oxyacetic acid;methanol.
What is the SMILES notation for 2-[4-bromo-2-formyl-5-[3-[(E)-3-formyloxyprop-1-enyl]-4-methoxyphenyl]thiophen-3-yl]oxyacetic acid;methanol?
The canonical SMILES for 2-[4-bromo-2-formyl-5-[3-[(E)-3-formyloxyprop-1-enyl]-4-methoxyphenyl]thiophen-3-yl]oxyacetic acid;methanol is CO.COc1ccc(-c2sc(C=O)c(OCC(=O)O)c2Br)cc1/C=C/COC=O.
What is the InChIKey of 2-[4-bromo-2-formyl-5-[3-[(E)-3-formyloxyprop-1-enyl]-4-methoxyphenyl]thiophen-3-yl]oxyacetic acid;methanol?
The InChIKey is NCKDCDNVECWUOV-SQQVDAMQSA-N. The full InChI is InChI=1S/C18H15BrO7S.CH4O/c1-24-13-5-4-12(7-11(13)3-2-6-25-10-21)18-16(19)17(14(8-20)27-18)26-9-15(22)23;1-2/h2-5,7-8,10H,6,9H2,1H3,(H,22,23);2H,1H3/b3-2+;.
What are the key properties of 2-[4-bromo-2-formyl-5-[3-[(E)-3-formyloxyprop-1-enyl]-4-methoxyphenyl]thiophen-3-yl]oxyacetic acid;methanol?
2-[4-bromo-2-formyl-5-[3-[(E)-3-formyloxyprop-1-enyl]-4-methoxyphenyl]thiophen-3-yl]oxyacetic acid;methanol has a molecular weight of 487.32 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-formyl-5-[3-[(E)-3-formyloxyprop-1-enyl]-4-methoxyphenyl]thiophen-3-yl]oxyacetic acid;methanol is sourced from PubChem (CID 143098025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).