(E)-3-(3,4-dihydroxyphenyl)-1-[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one

C24H18O6 — CID 6474899

IUPAC(E)-3-(3,4-dihydroxyphenyl)-1-[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)c1cccc(C(=O)/C=C/c2ccc(O)c(O)c2)c1
InChIInChI=1S/C24H18O6/c25-19(8-4-15-6-10-21(27)23(29)12-15)17-2-1-3-18(14-17)20(26)9-5-16-7-11-22(28)24(30)13-16/h1-14,27-30H/b8-4+,9-5+
InChIKeyKEADYQMWJKSLPM-KBXRYBNXSA-N
MW402.40 g/mol
LogP4.30
Rot. Bonds6

About (E)-3-(3,4-dihydroxyphenyl)-1-[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one

(E)-3-(3,4-dihydroxyphenyl)-1-[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one (PubChem CID 6474899) has the molecular formula C24H18O6 and a molecular weight of 402.40 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-1-[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-1-[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
PubChem CID6474899
Molecular FormulaC24H18O6
Molecular Weight402.40 g/mol
Exact Mass402.11
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-1-[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)c1cccc(C(=O)/C=C/c2ccc(O)c(O)c2)c1
InChIInChI=1S/C24H18O6/c25-19(8-4-15-6-10-21(27)23(29)12-15)17-2-1-3-18(14-17)20(26)9-5-16-7-11-22(28)24(30)13-16/h1-14,27-30H/b8-4+,9-5+
InChIKeyKEADYQMWJKSLPM-KBXRYBNXSA-N
XLogP4.30
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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)-3-(3,4-dihydroxyphenyl)-1-[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one (CID 6474899) is (E)-3-(3,4-dihydroxyphenyl)-1-[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-1-[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-1-[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(O)c(O)c1)c1cccc(C(=O)/C=C/c2ccc(O)c(O)c2)c1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-1-[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one?
The InChIKey is KEADYQMWJKSLPM-KBXRYBNXSA-N. The full InChI is InChI=1S/C24H18O6/c25-19(8-4-15-6-10-21(27)23(29)12-15)17-2-1-3-18(14-17)20(26)9-5-16-7-11-22(28)24(30)13-16/h1-14,27-30H/b8-4+,9-5+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-1-[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one?
(E)-3-(3,4-dihydroxyphenyl)-1-[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one has a molecular weight of 402.40 g/mol, XLogP of 4.30, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-1-[3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 6474899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).