(1E,4E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one

C19H12Cl2O3 — CID 1106183

IUPAC(1E,4E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one
SMILESO=C(/C=C/c1ccco1)/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C19H12Cl2O3/c20-17-9-3-13(12-18(17)21)19-10-8-16(24-19)7-5-14(22)4-6-15-2-1-11-23-15/h1-12H/b6-4+,7-5+
InChIKeyIDKMDDQNTBCOKI-YDFGWWAZSA-N
MW359.21 g/mol
LogP6.14
Rot. Bonds5

About (1E,4E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one

(1E,4E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one (PubChem CID 1106183) has the molecular formula C19H12Cl2O3 and a molecular weight of 359.21 g/mol. Its IUPAC name is (1E,4E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one
PubChem CID1106183
Molecular FormulaC19H12Cl2O3
Molecular Weight359.21 g/mol
Exact Mass358.02
IUPAC Name(1E,4E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one
SMILESO=C(/C=C/c1ccco1)/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C19H12Cl2O3/c20-17-9-3-13(12-18(17)21)19-10-8-16(24-19)7-5-14(22)4-6-15-2-1-11-23-15/h1-12H/b6-4+,7-5+
InChIKeyIDKMDDQNTBCOKI-YDFGWWAZSA-N
XLogP6.14
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.21
LogP ≤ 56.14
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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Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one (CID 1106183) is (1E,4E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one is O=C(/C=C/c1ccco1)/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of (1E,4E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one?
The InChIKey is IDKMDDQNTBCOKI-YDFGWWAZSA-N. The full InChI is InChI=1S/C19H12Cl2O3/c20-17-9-3-13(12-18(17)21)19-10-8-16(24-19)7-5-14(22)4-6-15-2-1-11-23-15/h1-12H/b6-4+,7-5+.
What are the key properties of (1E,4E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one?
(1E,4E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one has a molecular weight of 359.21 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 1106183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).