(E)-3-(2,5-dimethoxyphenyl)-1-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one

C28H26O6 — CID 90655473

IUPAC(E)-3-(2,5-dimethoxyphenyl)-1-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)c2ccc(C(=O)/C=C/c3cc(OC)ccc3OC)cc2)c1
InChIInChI=1S/C28H26O6/c1-31-23-11-15-27(33-3)21(17-23)9-13-25(29)19-5-7-20(8-6-19)26(30)14-10-22-18-24(32-2)12-16-28(22)34-4/h5-18H,1-4H3/b13-9+,14-10+
InChIKeyGYTRWQPUSUVLGJ-UTLPMFLDSA-N
MW458.51 g/mol
LogP5.51
Rot. Bonds10

About (E)-3-(2,5-dimethoxyphenyl)-1-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one

(E)-3-(2,5-dimethoxyphenyl)-1-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one (PubChem CID 90655473) has the molecular formula C28H26O6 and a molecular weight of 458.51 g/mol. Its IUPAC name is (E)-3-(2,5-dimethoxyphenyl)-1-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-dimethoxyphenyl)-1-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
PubChem CID90655473
Molecular FormulaC28H26O6
Molecular Weight458.51 g/mol
Exact Mass458.17
IUPAC Name(E)-3-(2,5-dimethoxyphenyl)-1-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)c2ccc(C(=O)/C=C/c3cc(OC)ccc3OC)cc2)c1
InChIInChI=1S/C28H26O6/c1-31-23-11-15-27(33-3)21(17-23)9-13-25(29)19-5-7-20(8-6-19)26(30)14-10-22-18-24(32-2)12-16-28(22)34-4/h5-18H,1-4H3/b13-9+,14-10+
InChIKeyGYTRWQPUSUVLGJ-UTLPMFLDSA-N
XLogP5.51
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-3-(2,5-dimethoxyphenyl)-1-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,5-dimethoxyphenyl)-1-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one (CID 90655473) is (E)-3-(2,5-dimethoxyphenyl)-1-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-dimethoxyphenyl)-1-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-dimethoxyphenyl)-1-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one is COc1ccc(OC)c(/C=C/C(=O)c2ccc(C(=O)/C=C/c3cc(OC)ccc3OC)cc2)c1.
What is the InChIKey of (E)-3-(2,5-dimethoxyphenyl)-1-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one?
The InChIKey is GYTRWQPUSUVLGJ-UTLPMFLDSA-N. The full InChI is InChI=1S/C28H26O6/c1-31-23-11-15-27(33-3)21(17-23)9-13-25(29)19-5-7-20(8-6-19)26(30)14-10-22-18-24(32-2)12-16-28(22)34-4/h5-18H,1-4H3/b13-9+,14-10+.
What are the key properties of (E)-3-(2,5-dimethoxyphenyl)-1-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one?
(E)-3-(2,5-dimethoxyphenyl)-1-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one has a molecular weight of 458.51 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethoxyphenyl)-1-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 90655473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).