ethyl 5-bromo-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-1-benzofuran-2-carboxylate

C18H17BrO5 — CID 7542606

IUPACethyl 5-bromo-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESC/C=C/C=C/C(=O)OCc1c(C(=O)OCC)oc2ccc(Br)cc12
InChIInChI=1S/C18H17BrO5/c1-3-5-6-7-16(20)23-11-14-13-10-12(19)8-9-15(13)24-17(14)18(21)22-4-2/h3,5-10H,4,11H2,1-2H3/b5-3+,7-6+
InChIKeySQVMABLBFUGKFX-TWTPFVCWSA-N
MW393.23 g/mol
LogP4.55
Rot. Bonds6

About ethyl 5-bromo-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-1-benzofuran-2-carboxylate

ethyl 5-bromo-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-1-benzofuran-2-carboxylate (PubChem CID 7542606) has the molecular formula C18H17BrO5 and a molecular weight of 393.23 g/mol. Its IUPAC name is ethyl 5-bromo-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-1-benzofuran-2-carboxylate
PubChem CID7542606
Molecular FormulaC18H17BrO5
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Nameethyl 5-bromo-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-1-benzofuran-2-carboxylate
SMILESC/C=C/C=C/C(=O)OCc1c(C(=O)OCC)oc2ccc(Br)cc12
InChIInChI=1S/C18H17BrO5/c1-3-5-6-7-16(20)23-11-14-13-10-12(19)8-9-15(13)24-17(14)18(21)22-4-2/h3,5-10H,4,11H2,1-2H3/b5-3+,7-6+
InChIKeySQVMABLBFUGKFX-TWTPFVCWSA-N
XLogP4.55
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-bromo-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

ethyl 5-bromo-3-hydroxy-1-benzofuran-2-carboxylate
CID 123486915
ethyl 3-acetamido-5-bromo-1-benzofuran-2-carboxylate
CID 757717
ethyl 5-bromo-3-[(N'-methylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 8776317
ethyl 3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 16560149
ethyl 5-bromo-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-1-benzofuran-2-carboxylate
CID 8899004
(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999114
(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl-[(1R)-1-phenylethyl]azanium
CID 8897645
ethyl 5-bromo-3-[(N'-prop-2-enylcarbamimidoyl)sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 8776265
ethyl 3-ethyl-5-methyl-1-benzofuran-2-carboxylate
CID 138539367
(5-bromo-2-ethoxycarbonyl-1-benzofuran-3-yl)methyl (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 41153537
2-ethoxyethyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 55354978
ethyl 5-bromo-3-(quinazolin-4-ylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 3941105

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-1-benzofuran-2-carboxylate (CID 7542606) is ethyl 5-bromo-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-1-benzofuran-2-carboxylate is C/C=C/C=C/C(=O)OCc1c(C(=O)OCC)oc2ccc(Br)cc12.
What is the InChIKey of ethyl 5-bromo-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-1-benzofuran-2-carboxylate?
The InChIKey is SQVMABLBFUGKFX-TWTPFVCWSA-N. The full InChI is InChI=1S/C18H17BrO5/c1-3-5-6-7-16(20)23-11-14-13-10-12(19)8-9-15(13)24-17(14)18(21)22-4-2/h3,5-10H,4,11H2,1-2H3/b5-3+,7-6+.
What are the key properties of ethyl 5-bromo-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-1-benzofuran-2-carboxylate?
ethyl 5-bromo-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-1-benzofuran-2-carboxylate has a molecular weight of 393.23 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-[[(2E,4E)-hexa-2,4-dienoyl]oxymethyl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 7542606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).