(2,5-dihydroxypyrrol-1-yl) 3-(4-methylphenyl)prop-2-enoate

C14H13NO4 — CID 54106093

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C14H13NO4/c1-10-2-4-11(5-3-10)6-9-14(18)19-15-12(16)7-8-13(15)17/h2-9,16-17H,1H3
InChIKeyNDWIRHCWWZWLDI-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.88
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 3-(4-methylphenyl)prop-2-enoate

(2,5-dihydroxypyrrol-1-yl) 3-(4-methylphenyl)prop-2-enoate (PubChem CID 54106093) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-(4-methylphenyl)prop-2-enoate
PubChem CID54106093
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(C=CC(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C14H13NO4/c1-10-2-4-11(5-3-10)6-9-14(18)19-15-12(16)7-8-13(15)17/h2-9,16-17H,1H3
InChIKeyNDWIRHCWWZWLDI-UHFFFAOYSA-N
XLogP1.88
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-(4-methylphenyl)prop-2-enoate (CID 54106093) is (2,5-dihydroxypyrrol-1-yl) 3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-(4-methylphenyl)prop-2-enoate is Cc1ccc(C=CC(=O)On2c(O)ccc2O)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-(4-methylphenyl)prop-2-enoate?
The InChIKey is NDWIRHCWWZWLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-10-2-4-11(5-3-10)6-9-14(18)19-15-12(16)7-8-13(15)17/h2-9,16-17H,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-(4-methylphenyl)prop-2-enoate?
(2,5-dihydroxypyrrol-1-yl) 3-(4-methylphenyl)prop-2-enoate has a molecular weight of 259.26 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 54106093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).