[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxy-4-prop-2-enoxybenzoate

C22H25NO6 — CID 17487753

IUPAC[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxy-4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OC(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC
InChIInChI=1S/C22H25NO6/c1-7-10-28-17-9-8-16(11-18(17)27-6)22(26)29-15(5)21(25)20-12(2)19(14(4)24)13(3)23-20/h7-9,11,15,23H,1,10H2,2-6H3
InChIKeyIXWWBLXXYREFON-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.84
Rot. Bonds9

About [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxy-4-prop-2-enoxybenzoate

[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxy-4-prop-2-enoxybenzoate (PubChem CID 17487753) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxy-4-prop-2-enoxybenzoate.

Molecular Properties

Compound Name[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxy-4-prop-2-enoxybenzoate
PubChem CID17487753
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxy-4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)OC(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC
InChIInChI=1S/C22H25NO6/c1-7-10-28-17-9-8-16(11-18(17)27-6)22(26)29-15(5)21(25)20-12(2)19(14(4)24)13(3)23-20/h7-9,11,15,23H,1,10H2,2-6H3
InChIKeyIXWWBLXXYREFON-UHFFFAOYSA-N
XLogP3.84
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxy-4-prop-2-enoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxy-4-prop-2-enoxybenzoate?
The IUPAC name of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxy-4-prop-2-enoxybenzoate (CID 17487753) is [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxy-4-prop-2-enoxybenzoate.
What is the SMILES notation for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxy-4-prop-2-enoxybenzoate?
The canonical SMILES for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxy-4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)OC(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC.
What is the InChIKey of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxy-4-prop-2-enoxybenzoate?
The InChIKey is IXWWBLXXYREFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-7-10-28-17-9-8-16(11-18(17)27-6)22(26)29-15(5)21(25)20-12(2)19(14(4)24)13(3)23-20/h7-9,11,15,23H,1,10H2,2-6H3.
What are the key properties of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxy-4-prop-2-enoxybenzoate?
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxy-4-prop-2-enoxybenzoate has a molecular weight of 399.44 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxy-4-prop-2-enoxybenzoate is sourced from PubChem (CID 17487753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).