[4-[(5-acetyl-2,4-dihydroxy-6-oxopyran-3-carbonyl)amino]phenyl] propanoate

C17H15NO8 — CID 136610070

IUPAC[4-[(5-acetyl-2,4-dihydroxy-6-oxopyran-3-carbonyl)amino]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(NC(=O)c2c(O)oc(=O)c(C(C)=O)c2O)cc1
InChIInChI=1S/C17H15NO8/c1-3-11(20)25-10-6-4-9(5-7-10)18-15(22)13-14(21)12(8(2)19)16(23)26-17(13)24/h4-7,21,24H,3H2,1-2H3,(H,18,22)
InChIKeyYSBALEUEVOTYCW-UHFFFAOYSA-N
MW361.31 g/mol
LogP1.82
Rot. Bonds5

About [4-[(5-acetyl-2,4-dihydroxy-6-oxopyran-3-carbonyl)amino]phenyl] propanoate

[4-[(5-acetyl-2,4-dihydroxy-6-oxopyran-3-carbonyl)amino]phenyl] propanoate (PubChem CID 136610070) has the molecular formula C17H15NO8 and a molecular weight of 361.31 g/mol. Its IUPAC name is [4-[(5-acetyl-2,4-dihydroxy-6-oxopyran-3-carbonyl)amino]phenyl] propanoate.

Molecular Properties

Compound Name[4-[(5-acetyl-2,4-dihydroxy-6-oxopyran-3-carbonyl)amino]phenyl] propanoate
PubChem CID136610070
Molecular FormulaC17H15NO8
Molecular Weight361.31 g/mol
Exact Mass361.08
IUPAC Name[4-[(5-acetyl-2,4-dihydroxy-6-oxopyran-3-carbonyl)amino]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(NC(=O)c2c(O)oc(=O)c(C(C)=O)c2O)cc1
InChIInChI=1S/C17H15NO8/c1-3-11(20)25-10-6-4-9(5-7-10)18-15(22)13-14(21)12(8(2)19)16(23)26-17(13)24/h4-7,21,24H,3H2,1-2H3,(H,18,22)
InChIKeyYSBALEUEVOTYCW-UHFFFAOYSA-N
XLogP1.82
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-2,4-dihydroxy-6-oxo-N-[4-(propanoylamino)phenyl]pyran-3-carboxamide
CID 136610021
5-acetyl-2,4-dihydroxy-N-(4-hydroxyphenyl)-6-oxopyran-3-carboxamide
CID 136610060
5-acetyl-2,4-dihydroxy-6-oxo-N-phenylpyran-3-carboxamide
CID 136610051
[4-(methylamino)phenyl] propanoate
CID 129013765
5-[(4-propanoyloxybenzoyl)amino]benzene-1,3-dicarboxylate
CID 4523280
(4-hydrazinylphenyl) propanoate
CID 57133052
bis(4-acetamidophenyl) propanedioate
CID 58435595
[4-[(1-butyl-4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]phenyl] propanoate
CID 91258890
[4-[(N'-methylcarbamimidoyl)amino]phenyl] propanoate
CID 68910088
[4-[(3-hydroxy-4-methoxyphenyl)carbamoyl]phenyl] propanoate
CID 17370703
[4-[(2-acetamidophenyl)carbamoyl]phenyl] propanoate
CID 2993612
[4-(pyridin-3-ylcarbamoyl)phenyl] propanoate
CID 2995644

Frequently Asked Questions

What is the IUPAC name of [4-[(5-acetyl-2,4-dihydroxy-6-oxopyran-3-carbonyl)amino]phenyl] propanoate?
The IUPAC name of [4-[(5-acetyl-2,4-dihydroxy-6-oxopyran-3-carbonyl)amino]phenyl] propanoate (CID 136610070) is [4-[(5-acetyl-2,4-dihydroxy-6-oxopyran-3-carbonyl)amino]phenyl] propanoate.
What is the SMILES notation for [4-[(5-acetyl-2,4-dihydroxy-6-oxopyran-3-carbonyl)amino]phenyl] propanoate?
The canonical SMILES for [4-[(5-acetyl-2,4-dihydroxy-6-oxopyran-3-carbonyl)amino]phenyl] propanoate is CCC(=O)Oc1ccc(NC(=O)c2c(O)oc(=O)c(C(C)=O)c2O)cc1.
What is the InChIKey of [4-[(5-acetyl-2,4-dihydroxy-6-oxopyran-3-carbonyl)amino]phenyl] propanoate?
The InChIKey is YSBALEUEVOTYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO8/c1-3-11(20)25-10-6-4-9(5-7-10)18-15(22)13-14(21)12(8(2)19)16(23)26-17(13)24/h4-7,21,24H,3H2,1-2H3,(H,18,22).
What are the key properties of [4-[(5-acetyl-2,4-dihydroxy-6-oxopyran-3-carbonyl)amino]phenyl] propanoate?
[4-[(5-acetyl-2,4-dihydroxy-6-oxopyran-3-carbonyl)amino]phenyl] propanoate has a molecular weight of 361.31 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-acetyl-2,4-dihydroxy-6-oxopyran-3-carbonyl)amino]phenyl] propanoate is sourced from PubChem (CID 136610070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).