[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl] 4-ethenylbenzoate

C17H17NO6 — CID 91123123

IUPAC[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl] 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCCCC(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C17H17NO6/c1-2-12-5-7-13(8-6-12)17(22)23-11-3-4-16(21)24-18-14(19)9-10-15(18)20/h2,5-10,19-20H,1,3-4,11H2
InChIKeyPPVDWNWGNCTOFA-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.13
Rot. Bonds7

About [4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl] 4-ethenylbenzoate

[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl] 4-ethenylbenzoate (PubChem CID 91123123) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is [4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl] 4-ethenylbenzoate.

Molecular Properties

Compound Name[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl] 4-ethenylbenzoate
PubChem CID91123123
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl] 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCCCC(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C17H17NO6/c1-2-12-5-7-13(8-6-12)17(22)23-11-3-4-16(21)24-18-14(19)9-10-15(18)20/h2,5-10,19-20H,1,3-4,11H2
InChIKeyPPVDWNWGNCTOFA-UHFFFAOYSA-N
XLogP2.13
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-bromopentyl 4-ethenylbenzoate
CID 54019940
hexyl 4-ethenylbenzoate
CID 12541506
(2,5-dihydroxypyrrol-1-yl) 3-[(4-ethenylphenyl)methylsulfanyl]propanoate
CID 57035006
2-methoxyethyl 4-ethenylbenzoate
CID 58960727
4-(2-chloroethoxy)butyl 4-ethenylbenzoate
CID 57236268
2-prop-2-enoxyethyl 4-ethenylbenzoate
CID 58769638
[(4R)-4-(4-ethenylbenzoyl)oxypentyl] 4-ethenylbenzoate
CID 101015957
(2,5-dihydroxypyrrol-1-yl) 5-oxo-5-(prop-2-enylamino)pentanoate
CID 91221904
4-diethoxysilylbutyl 4-ethenylbenzoate
CID 175332741
(2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
6-(2,4-diaminophenoxy)hexyl 4-ethenylbenzoate
CID 130380816
ethyl 4-[4-(4-ethenylphenoxy)butoxy]benzoate
CID 102095927

Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl] 4-ethenylbenzoate?
The IUPAC name of [4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl] 4-ethenylbenzoate (CID 91123123) is [4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl] 4-ethenylbenzoate.
What is the SMILES notation for [4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl] 4-ethenylbenzoate?
The canonical SMILES for [4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl] 4-ethenylbenzoate is C=Cc1ccc(C(=O)OCCCC(=O)On2c(O)ccc2O)cc1.
What is the InChIKey of [4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl] 4-ethenylbenzoate?
The InChIKey is PPVDWNWGNCTOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6/c1-2-12-5-7-13(8-6-12)17(22)23-11-3-4-16(21)24-18-14(19)9-10-15(18)20/h2,5-10,19-20H,1,3-4,11H2.
What are the key properties of [4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl] 4-ethenylbenzoate?
[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl] 4-ethenylbenzoate has a molecular weight of 331.32 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutyl] 4-ethenylbenzoate is sourced from PubChem (CID 91123123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).