(E)-1-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

C25H28O5 — CID 6247097

IUPAC(E)-1-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
SMILESC=C(C)C(CC=C(C)C)Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2O)c1O
InChIInChI=1S/C25H28O5/c1-15(2)5-6-18(16(3)4)13-21-23(28)12-10-20(25(21)30)22(27)11-8-17-7-9-19(26)14-24(17)29/h5,7-12,14,18,26,28-30H,3,6,13H2,1-2,4H3/b11-8+
InChIKeyBGZLDYWPLZVXDX-DHZHZOJOSA-N
MW408.49 g/mol
LogP5.50
Rot. Bonds8

About (E)-1-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one

(E)-1-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one (PubChem CID 6247097) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is (E)-1-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
PubChem CID6247097
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name(E)-1-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
SMILESC=C(C)C(CC=C(C)C)Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2O)c1O
InChIInChI=1S/C25H28O5/c1-15(2)5-6-18(16(3)4)13-21-23(28)12-10-20(25(21)30)22(27)11-8-17-7-9-19(26)14-24(17)29/h5,7-12,14,18,26,28-30H,3,6,13H2,1-2,4H3/b11-8+
InChIKeyBGZLDYWPLZVXDX-DHZHZOJOSA-N
XLogP5.50
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one (CID 6247097) is (E)-1-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one is C=C(C)C(CC=C(C)C)Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2O)c1O.
What is the InChIKey of (E)-1-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one?
The InChIKey is BGZLDYWPLZVXDX-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H28O5/c1-15(2)5-6-18(16(3)4)13-21-23(28)12-10-20(25(21)30)22(27)11-8-17-7-9-19(26)14-24(17)29/h5,7-12,14,18,26,28-30H,3,6,13H2,1-2,4H3/b11-8+.
What are the key properties of (E)-1-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one?
(E)-1-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one has a molecular weight of 408.49 g/mol, XLogP of 5.50, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6247097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).