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

C21H19NO3 — CID 3727934

IUPAC3-(3,4-dimethoxyphenyl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2ccc(-n3cccc3)cc2)cc1OC
InChIInChI=1S/C21H19NO3/c1-24-20-12-6-16(15-21(20)25-2)5-11-19(23)17-7-9-18(10-8-17)22-13-3-4-14-22/h3-15H,1-2H3
InChIKeyVGLAZJDFNNGORL-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.39
Rot. Bonds6

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

3-(3,4-dimethoxyphenyl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one (PubChem CID 3727934) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
PubChem CID3727934
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name3-(3,4-dimethoxyphenyl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2ccc(-n3cccc3)cc2)cc1OC
InChIInChI=1S/C21H19NO3/c1-24-20-12-6-16(15-21(20)25-2)5-11-19(23)17-7-9-18(10-8-17)22-13-3-4-14-22/h3-15H,1-2H3
InChIKeyVGLAZJDFNNGORL-UHFFFAOYSA-N
XLogP4.39
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559045
(E)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559114
(E)-3-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559049
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 82639722
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 4811069
(E)-3-[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559107
(E)-3-(4-chlorophenyl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 10852278
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
(E)-3-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559121
2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 8859274
(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]prop-2-en-1-one
CID 19561057
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate
CID 139076429

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one (CID 3727934) is 3-(3,4-dimethoxyphenyl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)c2ccc(-n3cccc3)cc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?
The InChIKey is VGLAZJDFNNGORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-24-20-12-6-16(15-21(20)25-2)5-11-19(23)17-7-9-18(10-8-17)22-13-3-4-14-22/h3-15H,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one?
3-(3,4-dimethoxyphenyl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 333.39 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 3727934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).