3-hydroxy-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione

C16H17NO4 — CID 110582399

IUPAC3-hydroxy-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESC=CCN1C(=O)C(O)=C(c2ccc(OCCC)cc2)C1=O
InChIInChI=1S/C16H17NO4/c1-3-9-17-15(19)13(14(18)16(17)20)11-5-7-12(8-6-11)21-10-4-2/h3,5-8,18H,1,4,9-10H2,2H3
InChIKeyBSIMRYXIMKMUCV-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.30
Rot. Bonds6

About 3-hydroxy-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione

3-hydroxy-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110582399) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-hydroxy-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-hydroxy-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110582399
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name3-hydroxy-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESC=CCN1C(=O)C(O)=C(c2ccc(OCCC)cc2)C1=O
InChIInChI=1S/C16H17NO4/c1-3-9-17-15(19)13(14(18)16(17)20)11-5-7-12(8-6-11)21-10-4-2/h3,5-8,18H,1,4,9-10H2,2H3
InChIKeyBSIMRYXIMKMUCV-UHFFFAOYSA-N
XLogP2.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,5-dimethylphenoxy)ethyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582405
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577092
3-(2,6-dimethylmorpholin-4-yl)-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577084
3-hydroxy-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582432
3-hydroxy-1-propan-2-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582408
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577082
3-hydroxy-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582461
3-(4-ethoxyphenyl)-4-hydroxy-1-[2-(4-methoxyphenoxy)ethyl]pyrrole-2,5-dione
CID 110583305
1-[4-(dimethylamino)phenyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582359
3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110588014
1-(3,4-difluorophenyl)-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582463
1-(3-ethoxyphenyl)-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582348

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-hydroxy-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110582399) is 3-hydroxy-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-hydroxy-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-hydroxy-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione is C=CCN1C(=O)C(O)=C(c2ccc(OCCC)cc2)C1=O.
What is the InChIKey of 3-hydroxy-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is BSIMRYXIMKMUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-3-9-17-15(19)13(14(18)16(17)20)11-5-7-12(8-6-11)21-10-4-2/h3,5-8,18H,1,4,9-10H2,2H3.
What are the key properties of 3-hydroxy-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione?
3-hydroxy-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 287.32 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110582399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).