[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-methylamino] 2-phenylbutanoate

C26H25NO8 — CID 174648148

IUPAC[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-methylamino] 2-phenylbutanoate
SMILESCCC(C(=O)ON(C)C1C(=O)c2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1)c1ccccc1
InChIInChI=1S/C26H25NO8/c1-3-17(14-7-5-4-6-8-14)26(33)35-27(2)23-24(32)22-20(31)12-16(28)13-21(22)34-25(23)15-9-10-18(29)19(30)11-15/h4-13,17,23,25,28-31H,3H2,1-2H3
InChIKeyYAIIZSZHFYPYCE-UHFFFAOYSA-N
MW479.49 g/mol
LogP3.78
Rot. Bonds6

About [[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-methylamino] 2-phenylbutanoate

[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-methylamino] 2-phenylbutanoate (PubChem CID 174648148) has the molecular formula C26H25NO8 and a molecular weight of 479.49 g/mol. Its IUPAC name is [[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-methylamino] 2-phenylbutanoate.

Molecular Properties

Compound Name[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-methylamino] 2-phenylbutanoate
PubChem CID174648148
Molecular FormulaC26H25NO8
Molecular Weight479.49 g/mol
Exact Mass479.16
IUPAC Name[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-methylamino] 2-phenylbutanoate
SMILESCCC(C(=O)ON(C)C1C(=O)c2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1)c1ccccc1
InChIInChI=1S/C26H25NO8/c1-3-17(14-7-5-4-6-8-14)26(33)35-27(2)23-24(32)22-20(31)12-16(28)13-21(22)34-25(23)15-9-10-18(29)19(30)11-15/h4-13,17,23,25,28-31H,3H2,1-2H3
InChIKeyYAIIZSZHFYPYCE-UHFFFAOYSA-N
XLogP3.78
TPSA136.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-methylamino] 2-phenylbutanoate?
The IUPAC name of [[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-methylamino] 2-phenylbutanoate (CID 174648148) is [[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-methylamino] 2-phenylbutanoate.
What is the SMILES notation for [[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-methylamino] 2-phenylbutanoate?
The canonical SMILES for [[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-methylamino] 2-phenylbutanoate is CCC(C(=O)ON(C)C1C(=O)c2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1)c1ccccc1.
What is the InChIKey of [[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-methylamino] 2-phenylbutanoate?
The InChIKey is YAIIZSZHFYPYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO8/c1-3-17(14-7-5-4-6-8-14)26(33)35-27(2)23-24(32)22-20(31)12-16(28)13-21(22)34-25(23)15-9-10-18(29)19(30)11-15/h4-13,17,23,25,28-31H,3H2,1-2H3.
What are the key properties of [[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-methylamino] 2-phenylbutanoate?
[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-methylamino] 2-phenylbutanoate has a molecular weight of 479.49 g/mol, XLogP of 3.78, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-methylamino] 2-phenylbutanoate is sourced from PubChem (CID 174648148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).