[5-hydroxy-3-(4-hydroxy-3-iodobenzoyl)-2-[5-(methylideneamino)-5-oxopentyl]-1-benzofuran-6-yl] benzoate

C28H22INO7 — CID 139569151

IUPAC[5-hydroxy-3-(4-hydroxy-3-iodobenzoyl)-2-[5-(methylideneamino)-5-oxopentyl]-1-benzofuran-6-yl] benzoate
SMILESC=NC(=O)CCCCc1oc2cc(OC(=O)c3ccccc3)c(O)cc2c1C(=O)c1ccc(O)c(I)c1
InChIInChI=1S/C28H22INO7/c1-30-25(33)10-6-5-9-22-26(27(34)17-11-12-20(31)19(29)13-17)18-14-21(32)24(15-23(18)36-22)37-28(35)16-7-3-2-4-8-16/h2-4,7-8,11-15,31-32H,1,5-6,9-10H2
InChIKeyALLTYOFRMHDNMZ-UHFFFAOYSA-N
MW611.39 g/mol
LogP5.84
Rot. Bonds9

About [5-hydroxy-3-(4-hydroxy-3-iodobenzoyl)-2-[5-(methylideneamino)-5-oxopentyl]-1-benzofuran-6-yl] benzoate

[5-hydroxy-3-(4-hydroxy-3-iodobenzoyl)-2-[5-(methylideneamino)-5-oxopentyl]-1-benzofuran-6-yl] benzoate (PubChem CID 139569151) has the molecular formula C28H22INO7 and a molecular weight of 611.39 g/mol. Its IUPAC name is [5-hydroxy-3-(4-hydroxy-3-iodobenzoyl)-2-[5-(methylideneamino)-5-oxopentyl]-1-benzofuran-6-yl] benzoate.

Molecular Properties

Compound Name[5-hydroxy-3-(4-hydroxy-3-iodobenzoyl)-2-[5-(methylideneamino)-5-oxopentyl]-1-benzofuran-6-yl] benzoate
PubChem CID139569151
Molecular FormulaC28H22INO7
Molecular Weight611.39 g/mol
Exact Mass611.04
IUPAC Name[5-hydroxy-3-(4-hydroxy-3-iodobenzoyl)-2-[5-(methylideneamino)-5-oxopentyl]-1-benzofuran-6-yl] benzoate
SMILESC=NC(=O)CCCCc1oc2cc(OC(=O)c3ccccc3)c(O)cc2c1C(=O)c1ccc(O)c(I)c1
InChIInChI=1S/C28H22INO7/c1-30-25(33)10-6-5-9-22-26(27(34)17-11-12-20(31)19(29)13-17)18-14-21(32)24(15-23(18)36-22)37-28(35)16-7-3-2-4-8-16/h2-4,7-8,11-15,31-32H,1,5-6,9-10H2
InChIKeyALLTYOFRMHDNMZ-UHFFFAOYSA-N
XLogP5.84
TPSA126.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.39
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-(4-hydroxy-3-iodobenzoyl)-2-[5-(methylideneamino)-5-oxopentyl]-1-benzofuran-6-yl] benzoate?
The IUPAC name of [5-hydroxy-3-(4-hydroxy-3-iodobenzoyl)-2-[5-(methylideneamino)-5-oxopentyl]-1-benzofuran-6-yl] benzoate (CID 139569151) is [5-hydroxy-3-(4-hydroxy-3-iodobenzoyl)-2-[5-(methylideneamino)-5-oxopentyl]-1-benzofuran-6-yl] benzoate.
What is the SMILES notation for [5-hydroxy-3-(4-hydroxy-3-iodobenzoyl)-2-[5-(methylideneamino)-5-oxopentyl]-1-benzofuran-6-yl] benzoate?
The canonical SMILES for [5-hydroxy-3-(4-hydroxy-3-iodobenzoyl)-2-[5-(methylideneamino)-5-oxopentyl]-1-benzofuran-6-yl] benzoate is C=NC(=O)CCCCc1oc2cc(OC(=O)c3ccccc3)c(O)cc2c1C(=O)c1ccc(O)c(I)c1.
What is the InChIKey of [5-hydroxy-3-(4-hydroxy-3-iodobenzoyl)-2-[5-(methylideneamino)-5-oxopentyl]-1-benzofuran-6-yl] benzoate?
The InChIKey is ALLTYOFRMHDNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22INO7/c1-30-25(33)10-6-5-9-22-26(27(34)17-11-12-20(31)19(29)13-17)18-14-21(32)24(15-23(18)36-22)37-28(35)16-7-3-2-4-8-16/h2-4,7-8,11-15,31-32H,1,5-6,9-10H2.
What are the key properties of [5-hydroxy-3-(4-hydroxy-3-iodobenzoyl)-2-[5-(methylideneamino)-5-oxopentyl]-1-benzofuran-6-yl] benzoate?
[5-hydroxy-3-(4-hydroxy-3-iodobenzoyl)-2-[5-(methylideneamino)-5-oxopentyl]-1-benzofuran-6-yl] benzoate has a molecular weight of 611.39 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-(4-hydroxy-3-iodobenzoyl)-2-[5-(methylideneamino)-5-oxopentyl]-1-benzofuran-6-yl] benzoate is sourced from PubChem (CID 139569151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).