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

C15H14ClNO3 — CID 52949986

IUPAC(E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(Cl)c[nH]2)cc1OC
InChIInChI=1S/C15H14ClNO3/c1-19-14-6-4-10(7-15(14)20-2)3-5-13(18)12-8-11(16)9-17-12/h3-9,17H,1-2H3/b5-3+
InChIKeyLGYXXWCXUWHREQ-HWKANZROSA-N
MW291.73 g/mol
LogP3.58
Rot. Bonds5

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

(E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 52949986) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is (E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID52949986
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name(E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(Cl)c[nH]2)cc1OC
InChIInChI=1S/C15H14ClNO3/c1-19-14-6-4-10(7-15(14)20-2)3-5-13(18)12-8-11(16)9-17-12/h3-9,17H,1-2H3/b5-3+
InChIKeyLGYXXWCXUWHREQ-HWKANZROSA-N
XLogP3.58
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 53.58
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

3-(3,4-dimethoxyphenyl)-1-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 2952582
(E)-1-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8833056
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(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
(E)-1-(5-chloro-2-hydroxy-3-iodo-4-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 11762266
(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
chloro(methyl)mercury;3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 67566046
(4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 720791
1-(4-chloro-1-methylpyrazol-3-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4776829
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 52949986) is (E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cc(Cl)c[nH]2)cc1OC.
What is the InChIKey of (E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is LGYXXWCXUWHREQ-HWKANZROSA-N. The full InChI is InChI=1S/C15H14ClNO3/c1-19-14-6-4-10(7-15(14)20-2)3-5-13(18)12-8-11(16)9-17-12/h3-9,17H,1-2H3/b5-3+.
What are the key properties of (E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 291.73 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chloro-1H-pyrrol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 52949986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).