(4-hydroxyphenyl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate

C13H13NO5 — CID 57045611

IUPAC(4-hydroxyphenyl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate
SMILESO=C(CCn1c(O)ccc1O)Oc1ccc(O)cc1
InChIInChI=1S/C13H13NO5/c15-9-1-3-10(4-2-9)19-13(18)7-8-14-11(16)5-6-12(14)17/h1-6,15-17H,7-8H2
InChIKeyKKURBAYUVSJHBE-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.60
Rot. Bonds4

About (4-hydroxyphenyl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate

(4-hydroxyphenyl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate (PubChem CID 57045611) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is (4-hydroxyphenyl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate.

Molecular Properties

Compound Name(4-hydroxyphenyl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate
PubChem CID57045611
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name(4-hydroxyphenyl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate
SMILESO=C(CCn1c(O)ccc1O)Oc1ccc(O)cc1
InChIInChI=1S/C13H13NO5/c15-9-1-3-10(4-2-9)19-13(18)7-8-14-11(16)5-6-12(14)17/h1-6,15-17H,7-8H2
InChIKeyKKURBAYUVSJHBE-UHFFFAOYSA-N
XLogP1.60
TPSA91.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(4-hydroxyphenyl) hexanedioate
CID 66769037
(4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 23906269
(4-phenylphenyl) 3-[2,4,6-trioxo-3,5-bis[3-oxo-3-(4-phenylphenoxy)propyl]-1,3,5-triazinan-1-yl]propanoate
CID 139812443
(4-hydroxyphenyl) 4-bromo-4-sulfanylbutanoate
CID 174520728
(4-hydroxyphenyl) 4-phenylbutanoate
CID 66680445
[4-[3-hydroxy-5-[4-(3-hydroxypropanoyloxy)phenyl]phenyl]phenyl] 3-hydroxypropanoate
CID 86707588
(2,5-dihydroxypyrrol-1-yl) 3-(4-hydroxyphenoxy)propanoate
CID 91318802
bis(4-methylphenyl) butanedioate
CID 14740597
(4-hydroxyphenyl) 4-(dithiolan-3-yl)butanoate
CID 25132801
(4-hydroxyphenyl) 2-(diaminomethylideneamino)acetate
CID 174247627
(4-methoxyphenyl) 2-(4-hydroxyphenoxy)acetate
CID 167287233
[4-(4-hydroxyphenyl)sulfonylphenyl] decanoate
CID 23320388

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate?
The IUPAC name of (4-hydroxyphenyl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate (CID 57045611) is (4-hydroxyphenyl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate.
What is the SMILES notation for (4-hydroxyphenyl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate?
The canonical SMILES for (4-hydroxyphenyl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate is O=C(CCn1c(O)ccc1O)Oc1ccc(O)cc1.
What is the InChIKey of (4-hydroxyphenyl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate?
The InChIKey is KKURBAYUVSJHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c15-9-1-3-10(4-2-9)19-13(18)7-8-14-11(16)5-6-12(14)17/h1-6,15-17H,7-8H2.
What are the key properties of (4-hydroxyphenyl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate?
(4-hydroxyphenyl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate has a molecular weight of 263.25 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) 3-(2,5-dihydroxypyrrol-1-yl)propanoate is sourced from PubChem (CID 57045611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).