methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]benzoate

C20H23NO4 — CID 141449050

IUPACmethyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]benzoate
SMILESCOC(=O)c1c(/C=C\c2ccc[nH]2)cc(OC)c(CC=C(C)C)c1O
InChIInChI=1S/C20H23NO4/c1-13(2)7-10-16-17(24-3)12-14(8-9-15-6-5-11-21-15)18(19(16)22)20(23)25-4/h5-9,11-12,21-22H,10H2,1-4H3/b9-8-
InChIKeySTVKFUOUYFGUEC-HJWRWDBZSA-N
MW341.41 g/mol
LogP4.19
Rot. Bonds6

About methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]benzoate

methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]benzoate (PubChem CID 141449050) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]benzoate
PubChem CID141449050
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namemethyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]benzoate
SMILESCOC(=O)c1c(/C=C\c2ccc[nH]2)cc(OC)c(CC=C(C)C)c1O
InChIInChI=1S/C20H23NO4/c1-13(2)7-10-16-17(24-3)12-14(8-9-15-6-5-11-21-15)18(19(16)22)20(23)25-4/h5-9,11-12,21-22H,10H2,1-4H3/b9-8-
InChIKeySTVKFUOUYFGUEC-HJWRWDBZSA-N
XLogP4.19
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]benzoate?
The IUPAC name of methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]benzoate (CID 141449050) is methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]benzoate?
The canonical SMILES for methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]benzoate is COC(=O)c1c(/C=C\c2ccc[nH]2)cc(OC)c(CC=C(C)C)c1O.
What is the InChIKey of methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]benzoate?
The InChIKey is STVKFUOUYFGUEC-HJWRWDBZSA-N. The full InChI is InChI=1S/C20H23NO4/c1-13(2)7-10-16-17(24-3)12-14(8-9-15-6-5-11-21-15)18(19(16)22)20(23)25-4/h5-9,11-12,21-22H,10H2,1-4H3/b9-8-.
What are the key properties of methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]benzoate?
methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]benzoate has a molecular weight of 341.41 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]benzoate is sourced from PubChem (CID 141449050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).