1-(2-amino-3-hydroxyphenyl)-5-(4-hydroxyphenyl)pentane-1,5-dione

C17H17NO4 — CID 158536344

IUPAC1-(2-amino-3-hydroxyphenyl)-5-(4-hydroxyphenyl)pentane-1,5-dione
SMILESNc1c(O)cccc1C(=O)CCCC(=O)c1ccc(O)cc1
InChIInChI=1S/C17H17NO4/c18-17-13(3-1-6-16(17)22)15(21)5-2-4-14(20)11-7-9-12(19)10-8-11/h1,3,6-10,19,22H,2,4-5,18H2
InChIKeyHNZHSOSNCPTCFG-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.92
Rot. Bonds6

About 1-(2-amino-3-hydroxyphenyl)-5-(4-hydroxyphenyl)pentane-1,5-dione

1-(2-amino-3-hydroxyphenyl)-5-(4-hydroxyphenyl)pentane-1,5-dione (PubChem CID 158536344) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-(2-amino-3-hydroxyphenyl)-5-(4-hydroxyphenyl)pentane-1,5-dione.

Molecular Properties

Compound Name1-(2-amino-3-hydroxyphenyl)-5-(4-hydroxyphenyl)pentane-1,5-dione
PubChem CID158536344
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name1-(2-amino-3-hydroxyphenyl)-5-(4-hydroxyphenyl)pentane-1,5-dione
SMILESNc1c(O)cccc1C(=O)CCCC(=O)c1ccc(O)cc1
InChIInChI=1S/C17H17NO4/c18-17-13(3-1-6-16(17)22)15(21)5-2-4-14(20)11-7-9-12(19)10-8-11/h1,3,6-10,19,22H,2,4-5,18H2
InChIKeyHNZHSOSNCPTCFG-UHFFFAOYSA-N
XLogP2.92
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-hydroxyphenyl)-5-oxopentanoic acid
CID 58253057
1-(2-amino-3-hydroxyphenyl)-3-methylbutan-1-one
CID 89289016
1-(4-hydroxyphenyl)nonan-1-one
CID 170171737
1-(2,3-diaminophenyl)octadecan-1-one
CID 68839218
5-oxo-5-phenylpentanamide
CID 3787245
1-(2-amino-3-fluorophenyl)hexan-1-one
CID 116597714
4-(diethylamino)-1-(4-hydroxyphenyl)butan-1-one
CID 141149368
(2-amino-3-fluorophenyl)-(4-hydroxyphenyl)methanone
CID 105489005
2-amino-1-(4-hydroxyphenyl)ethanone;dihydrochloride
CID 131675810
1-(4-aminophenyl)-4-hydroxybutan-1-one
CID 53407117
2-(2-hydroxyphenyl)-1-(4-hydroxyphenyl)ethanone
CID 19801522
ethane-1,2-diol;6-(4-hydroxyphenyl)-6-oxohexanal
CID 175447962

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-hydroxyphenyl)-5-(4-hydroxyphenyl)pentane-1,5-dione?
The IUPAC name of 1-(2-amino-3-hydroxyphenyl)-5-(4-hydroxyphenyl)pentane-1,5-dione (CID 158536344) is 1-(2-amino-3-hydroxyphenyl)-5-(4-hydroxyphenyl)pentane-1,5-dione.
What is the SMILES notation for 1-(2-amino-3-hydroxyphenyl)-5-(4-hydroxyphenyl)pentane-1,5-dione?
The canonical SMILES for 1-(2-amino-3-hydroxyphenyl)-5-(4-hydroxyphenyl)pentane-1,5-dione is Nc1c(O)cccc1C(=O)CCCC(=O)c1ccc(O)cc1.
What is the InChIKey of 1-(2-amino-3-hydroxyphenyl)-5-(4-hydroxyphenyl)pentane-1,5-dione?
The InChIKey is HNZHSOSNCPTCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c18-17-13(3-1-6-16(17)22)15(21)5-2-4-14(20)11-7-9-12(19)10-8-11/h1,3,6-10,19,22H,2,4-5,18H2.
What are the key properties of 1-(2-amino-3-hydroxyphenyl)-5-(4-hydroxyphenyl)pentane-1,5-dione?
1-(2-amino-3-hydroxyphenyl)-5-(4-hydroxyphenyl)pentane-1,5-dione has a molecular weight of 299.33 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-hydroxyphenyl)-5-(4-hydroxyphenyl)pentane-1,5-dione is sourced from PubChem (CID 158536344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).