1-[2-methoxy-5-(2-oxopropyl)phenyl]-4-(1-prop-2-enyl-5-pyridin-3-ylpyrrol-2-yl)butan-2-one

C26H28N2O3 — CID 90366875

IUPAC1-[2-methoxy-5-(2-oxopropyl)phenyl]-4-(1-prop-2-enyl-5-pyridin-3-ylpyrrol-2-yl)butan-2-one
SMILESC=CCn1c(CCC(=O)Cc2cc(CC(C)=O)ccc2OC)ccc1-c1cccnc1
InChIInChI=1S/C26H28N2O3/c1-4-14-28-23(9-11-25(28)21-6-5-13-27-18-21)8-10-24(30)17-22-16-20(15-19(2)29)7-12-26(22)31-3/h4-7,9,11-13,16,18H,1,8,10,14-15,17H2,2-3H3
InChIKeyPRNWSYFQZCCUCK-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.62
Rot. Bonds11

About 1-[2-methoxy-5-(2-oxopropyl)phenyl]-4-(1-prop-2-enyl-5-pyridin-3-ylpyrrol-2-yl)butan-2-one

1-[2-methoxy-5-(2-oxopropyl)phenyl]-4-(1-prop-2-enyl-5-pyridin-3-ylpyrrol-2-yl)butan-2-one (PubChem CID 90366875) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-[2-methoxy-5-(2-oxopropyl)phenyl]-4-(1-prop-2-enyl-5-pyridin-3-ylpyrrol-2-yl)butan-2-one.

Molecular Properties

Compound Name1-[2-methoxy-5-(2-oxopropyl)phenyl]-4-(1-prop-2-enyl-5-pyridin-3-ylpyrrol-2-yl)butan-2-one
PubChem CID90366875
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name1-[2-methoxy-5-(2-oxopropyl)phenyl]-4-(1-prop-2-enyl-5-pyridin-3-ylpyrrol-2-yl)butan-2-one
SMILESC=CCn1c(CCC(=O)Cc2cc(CC(C)=O)ccc2OC)ccc1-c1cccnc1
InChIInChI=1S/C26H28N2O3/c1-4-14-28-23(9-11-25(28)21-6-5-13-27-18-21)8-10-24(30)17-22-16-20(15-19(2)29)7-12-26(22)31-3/h4-7,9,11-13,16,18H,1,8,10,14-15,17H2,2-3H3
InChIKeyPRNWSYFQZCCUCK-UHFFFAOYSA-N
XLogP4.62
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-(2-oxopropyl)phenyl]-4-(1-prop-2-enyl-5-pyridin-3-ylpyrrol-2-yl)butan-2-one?
The IUPAC name of 1-[2-methoxy-5-(2-oxopropyl)phenyl]-4-(1-prop-2-enyl-5-pyridin-3-ylpyrrol-2-yl)butan-2-one (CID 90366875) is 1-[2-methoxy-5-(2-oxopropyl)phenyl]-4-(1-prop-2-enyl-5-pyridin-3-ylpyrrol-2-yl)butan-2-one.
What is the SMILES notation for 1-[2-methoxy-5-(2-oxopropyl)phenyl]-4-(1-prop-2-enyl-5-pyridin-3-ylpyrrol-2-yl)butan-2-one?
The canonical SMILES for 1-[2-methoxy-5-(2-oxopropyl)phenyl]-4-(1-prop-2-enyl-5-pyridin-3-ylpyrrol-2-yl)butan-2-one is C=CCn1c(CCC(=O)Cc2cc(CC(C)=O)ccc2OC)ccc1-c1cccnc1.
What is the InChIKey of 1-[2-methoxy-5-(2-oxopropyl)phenyl]-4-(1-prop-2-enyl-5-pyridin-3-ylpyrrol-2-yl)butan-2-one?
The InChIKey is PRNWSYFQZCCUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-4-14-28-23(9-11-25(28)21-6-5-13-27-18-21)8-10-24(30)17-22-16-20(15-19(2)29)7-12-26(22)31-3/h4-7,9,11-13,16,18H,1,8,10,14-15,17H2,2-3H3.
What are the key properties of 1-[2-methoxy-5-(2-oxopropyl)phenyl]-4-(1-prop-2-enyl-5-pyridin-3-ylpyrrol-2-yl)butan-2-one?
1-[2-methoxy-5-(2-oxopropyl)phenyl]-4-(1-prop-2-enyl-5-pyridin-3-ylpyrrol-2-yl)butan-2-one has a molecular weight of 416.52 g/mol, XLogP of 4.62, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-(2-oxopropyl)phenyl]-4-(1-prop-2-enyl-5-pyridin-3-ylpyrrol-2-yl)butan-2-one is sourced from PubChem (CID 90366875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).