3-(3,4-dimethoxyphenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one

C15H15NO3 — CID 2952582

IUPAC3-(3,4-dimethoxyphenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2ccc[nH]2)cc1OC
InChIInChI=1S/C15H15NO3/c1-18-14-8-6-11(10-15(14)19-2)5-7-13(17)12-4-3-9-16-12/h3-10,16H,1-2H3
InChIKeyATVMRJLVVKGFSV-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.93
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one

3-(3,4-dimethoxyphenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one (PubChem CID 2952582) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
PubChem CID2952582
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name3-(3,4-dimethoxyphenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2ccc[nH]2)cc1OC
InChIInChI=1S/C15H15NO3/c1-18-14-8-6-11(10-15(14)19-2)5-7-13(17)12-4-3-9-16-12/h3-10,16H,1-2H3
InChIKeyATVMRJLVVKGFSV-UHFFFAOYSA-N
XLogP2.93
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 52949986
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
(E)-3-(3,4-dimethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 22347490
(Z)-3-(3-bromophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 92929303
(E)-3-(3-fluorophenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 7185492
(E)-1-(2,6-dimethoxy-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 89381683
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
1-(2,4-dimethoxy-6-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 71963848
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 4312690
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 82639722

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one (CID 2952582) is 3-(3,4-dimethoxyphenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one is COc1ccc(C=CC(=O)c2ccc[nH]2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
The InChIKey is ATVMRJLVVKGFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-18-14-8-6-11(10-15(14)19-2)5-7-13(17)12-4-3-9-16-12/h3-10,16H,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one?
3-(3,4-dimethoxyphenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one has a molecular weight of 257.29 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 2952582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).