(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one

C20H12Cl4O3 — CID 19563009

IUPAC(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2cccc(Cl)c2Cl)o1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H12Cl4O3/c21-12-4-8-15(17(23)10-12)18(25)9-7-13-5-6-14(27-13)11-26-19-3-1-2-16(22)20(19)24/h1-10H,11H2/b9-7+
InChIKeyUTCAVLQJBIIKPN-VQHVLOKHSA-N
MW442.13 g/mol
LogP7.37
Rot. Bonds6

About (E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one

(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 19563009) has the molecular formula C20H12Cl4O3 and a molecular weight of 442.13 g/mol. Its IUPAC name is (E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
PubChem CID19563009
Molecular FormulaC20H12Cl4O3
Molecular Weight442.13 g/mol
Exact Mass439.95
IUPAC Name(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(COc2cccc(Cl)c2Cl)o1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H12Cl4O3/c21-12-4-8-15(17(23)10-12)18(25)9-7-13-5-6-14(27-13)11-26-19-3-1-2-16(22)20(19)24/h1-10H,11H2/b9-7+
InChIKeyUTCAVLQJBIIKPN-VQHVLOKHSA-N
XLogP7.37
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.13
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[(3-chloro-2-methylphenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19564696
(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 19562610
(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561222
(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19561034
3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 4867170
(Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19580767
(E)-1-cyclopropyl-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19558880
(Z)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19580648
3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 4866992
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19567338
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 19540700
(E)-3-[5-[(2,5-dichlorophenoxy)methyl]furan-2-yl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551191

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one (CID 19563009) is (E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(COc2cccc(Cl)c2Cl)o1)c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one?
The InChIKey is UTCAVLQJBIIKPN-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H12Cl4O3/c21-12-4-8-15(17(23)10-12)18(25)9-7-13-5-6-14(27-13)11-26-19-3-1-2-16(22)20(19)24/h1-10H,11H2/b9-7+.
What are the key properties of (E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one?
(E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 442.13 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-1-(2,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 19563009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).