methyl (5E)-4-hydroxy-2-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate

C17H17NO4 — CID 135438752

IUPACmethyl (5E)-4-hydroxy-2-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
SMILESC=CCOc1cccc(/C=C2/N=C(C)C(C(=O)OC)=C2O)c1
InChIInChI=1S/C17H17NO4/c1-4-8-22-13-7-5-6-12(9-13)10-14-16(19)15(11(2)18-14)17(20)21-3/h4-7,9-10,19H,1,8H2,2-3H3/b14-10+
InChIKeyFMPNWKWQJVJLSN-GXDHUFHOSA-N
MW299.33 g/mol
LogP3.05
Rot. Bonds5

About methyl (5E)-4-hydroxy-2-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate

methyl (5E)-4-hydroxy-2-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate (PubChem CID 135438752) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl (5E)-4-hydroxy-2-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-4-hydroxy-2-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
PubChem CID135438752
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namemethyl (5E)-4-hydroxy-2-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate
SMILESC=CCOc1cccc(/C=C2/N=C(C)C(C(=O)OC)=C2O)c1
InChIInChI=1S/C17H17NO4/c1-4-8-22-13-7-5-6-12(9-13)10-14-16(19)15(11(2)18-14)17(20)21-3/h4-7,9-10,19H,1,8H2,2-3H3/b14-10+
InChIKeyFMPNWKWQJVJLSN-GXDHUFHOSA-N
XLogP3.05
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (5E)-4-hydroxy-2-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate?
The IUPAC name of methyl (5E)-4-hydroxy-2-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate (CID 135438752) is methyl (5E)-4-hydroxy-2-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (5E)-4-hydroxy-2-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate?
The canonical SMILES for methyl (5E)-4-hydroxy-2-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate is C=CCOc1cccc(/C=C2/N=C(C)C(C(=O)OC)=C2O)c1.
What is the InChIKey of methyl (5E)-4-hydroxy-2-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate?
The InChIKey is FMPNWKWQJVJLSN-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H17NO4/c1-4-8-22-13-7-5-6-12(9-13)10-14-16(19)15(11(2)18-14)17(20)21-3/h4-7,9-10,19H,1,8H2,2-3H3/b14-10+.
What are the key properties of methyl (5E)-4-hydroxy-2-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate?
methyl (5E)-4-hydroxy-2-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate has a molecular weight of 299.33 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-4-hydroxy-2-methyl-5-[(3-prop-2-enoxyphenyl)methylidene]pyrrole-3-carboxylate is sourced from PubChem (CID 135438752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).