(E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one

C21H24O5 — CID 5281775

IUPAC(E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
SMILESCOc1cc(CC/C=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4+
InChIKeyFWDXZNKYDTXGOT-GQCTYLIASA-N
MW356.42 g/mol
LogP3.81
Rot. Bonds9

About (E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one

(E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one (PubChem CID 5281775) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one.

Molecular Properties

Compound Name(E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
PubChem CID5281775
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
SMILESCOc1cc(CC/C=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4+
InChIKeyFWDXZNKYDTXGOT-GQCTYLIASA-N
XLogP3.81
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one?
The IUPAC name of (E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one (CID 5281775) is (E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one.
What is the SMILES notation for (E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one?
The canonical SMILES for (E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one is COc1cc(CC/C=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of (E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one?
The InChIKey is FWDXZNKYDTXGOT-GQCTYLIASA-N. The full InChI is InChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4+.
What are the key properties of (E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one?
(E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one has a molecular weight of 356.42 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one is sourced from PubChem (CID 5281775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).