(E)-1-(4-pyrrol-1-ylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one

C24H16Cl3NO3 — CID 19559021

IUPAC(E)-1-(4-pyrrol-1-ylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C24H16Cl3NO3/c25-17-13-21(26)24(22(27)14-17)30-15-20-8-7-19(31-20)9-10-23(29)16-3-5-18(6-4-16)28-11-1-2-12-28/h1-14H,15H2/b10-9+
InChIKeyKVAIJCVOVKBGFB-MDZDMXLPSA-N
MW472.76 g/mol
LogP7.51
Rot. Bonds7

About (E)-1-(4-pyrrol-1-ylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one

(E)-1-(4-pyrrol-1-ylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19559021) has the molecular formula C24H16Cl3NO3 and a molecular weight of 472.76 g/mol. Its IUPAC name is (E)-1-(4-pyrrol-1-ylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-pyrrol-1-ylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
PubChem CID19559021
Molecular FormulaC24H16Cl3NO3
Molecular Weight472.76 g/mol
Exact Mass471.02
IUPAC Name(E)-1-(4-pyrrol-1-ylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C24H16Cl3NO3/c25-17-13-21(26)24(22(27)14-17)30-15-20-8-7-19(31-20)9-10-23(29)16-3-5-18(6-4-16)28-11-1-2-12-28/h1-14H,15H2/b10-9+
InChIKeyKVAIJCVOVKBGFB-MDZDMXLPSA-N
XLogP7.51
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.76
LogP ≤ 57.51
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-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559081
(E)-1-(4-pyrrol-1-ylphenyl)-3-[5-[(2,3,5,6-tetrafluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19559095
(E)-1-(3-hydroxyphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19562772
(E)-1-(3-methylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19570951
(E)-3-[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559055
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19556674
(E)-1-(3-methoxyphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19560604
(E)-3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559298
(E)-1-(1-methylpyrazol-3-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19565360
(E)-1-cyclopropyl-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19558842
(E)-3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559056
(E)-1-(5-methylthiophen-2-yl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19555103

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-pyrrol-1-ylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-pyrrol-1-ylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19559021) is (E)-1-(4-pyrrol-1-ylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-pyrrol-1-ylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-pyrrol-1-ylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(COc2c(Cl)cc(Cl)cc2Cl)o1)c1ccc(-n2cccc2)cc1.
What is the InChIKey of (E)-1-(4-pyrrol-1-ylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
The InChIKey is KVAIJCVOVKBGFB-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H16Cl3NO3/c25-17-13-21(26)24(22(27)14-17)30-15-20-8-7-19(31-20)9-10-23(29)16-3-5-18(6-4-16)28-11-1-2-12-28/h1-14H,15H2/b10-9+.
What are the key properties of (E)-1-(4-pyrrol-1-ylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?
(E)-1-(4-pyrrol-1-ylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 472.76 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-pyrrol-1-ylphenyl)-3-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19559021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).