2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-2-[1-(tributylazaniumyl)butyl]chromen-7-yl]oxyacetate

C33H45NO7 — CID 140638726

IUPAC2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-2-[1-(tributylazaniumyl)butyl]chromen-7-yl]oxyacetate
SMILESCCCC[N+](CCCC)(CCCC)C(CCC)c1oc2cc(OCC(=O)[O-])cc(O)c2c(=O)c1-c1ccc(O)cc1
InChIInChI=1S/C33H45NO7/c1-5-9-17-34(18-10-6-2,19-11-7-3)26(12-8-4)33-30(23-13-15-24(35)16-14-23)32(39)31-27(36)20-25(21-28(31)41-33)40-22-29(37)38/h13-16,20-21,26H,5-12,17-19,22H2,1-4H3,(H2-,35,36,37,38,39)
InChIKeyFZEYTYVQNVJAOU-UHFFFAOYSA-N
MW567.72 g/mol
LogP6.06
Rot. Bonds17

About 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-2-[1-(tributylazaniumyl)butyl]chromen-7-yl]oxyacetate

2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-2-[1-(tributylazaniumyl)butyl]chromen-7-yl]oxyacetate (PubChem CID 140638726) has the molecular formula C33H45NO7 and a molecular weight of 567.72 g/mol. Its IUPAC name is 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-2-[1-(tributylazaniumyl)butyl]chromen-7-yl]oxyacetate.

Molecular Properties

Compound Name2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-2-[1-(tributylazaniumyl)butyl]chromen-7-yl]oxyacetate
PubChem CID140638726
Molecular FormulaC33H45NO7
Molecular Weight567.72 g/mol
Exact Mass567.32
IUPAC Name2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-2-[1-(tributylazaniumyl)butyl]chromen-7-yl]oxyacetate
SMILESCCCC[N+](CCCC)(CCCC)C(CCC)c1oc2cc(OCC(=O)[O-])cc(O)c2c(=O)c1-c1ccc(O)cc1
InChIInChI=1S/C33H45NO7/c1-5-9-17-34(18-10-6-2,19-11-7-3)26(12-8-4)33-30(23-13-15-24(35)16-14-23)32(39)31-27(36)20-25(21-28(31)41-33)40-22-29(37)38/h13-16,20-21,26H,5-12,17-19,22H2,1-4H3,(H2-,35,36,37,38,39)
InChIKeyFZEYTYVQNVJAOU-UHFFFAOYSA-N
XLogP6.06
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.72
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,8-dihydroxy-3-(3-hydroxybutoxy)xanthen-9-one
CID 86054399
7-hexoxy-2-(4-hexoxyphenyl)-5-hydroxychromen-4-one
CID 132568297
methyl 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxyacetate
CID 44592398
methyl 5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate
CID 15598743
2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy-N-octadecylacetamide
CID 46231884
5-hydroxy-2-(4-hydroxyphenyl)-3-methyl-7-phenylmethoxychromen-4-one
CID 91601169
tert-butyl 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyacetate
CID 67521570
3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 118711941
2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 6955021
7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-5-hydroxy-2,3-diphenylchromen-4-one
CID 10370669
sodium 2-hydroxy-5-(5-hydroxy-4-oxo-7-propoxychromen-2-yl)phenolate
CID 177001497
5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;octadecanoic acid
CID 25173870

Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-2-[1-(tributylazaniumyl)butyl]chromen-7-yl]oxyacetate?
The IUPAC name of 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-2-[1-(tributylazaniumyl)butyl]chromen-7-yl]oxyacetate (CID 140638726) is 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-2-[1-(tributylazaniumyl)butyl]chromen-7-yl]oxyacetate.
What is the SMILES notation for 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-2-[1-(tributylazaniumyl)butyl]chromen-7-yl]oxyacetate?
The canonical SMILES for 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-2-[1-(tributylazaniumyl)butyl]chromen-7-yl]oxyacetate is CCCC[N+](CCCC)(CCCC)C(CCC)c1oc2cc(OCC(=O)[O-])cc(O)c2c(=O)c1-c1ccc(O)cc1.
What is the InChIKey of 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-2-[1-(tributylazaniumyl)butyl]chromen-7-yl]oxyacetate?
The InChIKey is FZEYTYVQNVJAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NO7/c1-5-9-17-34(18-10-6-2,19-11-7-3)26(12-8-4)33-30(23-13-15-24(35)16-14-23)32(39)31-27(36)20-25(21-28(31)41-33)40-22-29(37)38/h13-16,20-21,26H,5-12,17-19,22H2,1-4H3,(H2-,35,36,37,38,39).
What are the key properties of 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-2-[1-(tributylazaniumyl)butyl]chromen-7-yl]oxyacetate?
2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-2-[1-(tributylazaniumyl)butyl]chromen-7-yl]oxyacetate has a molecular weight of 567.72 g/mol, XLogP of 6.06, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-2-[1-(tributylazaniumyl)butyl]chromen-7-yl]oxyacetate is sourced from PubChem (CID 140638726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).