(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-(3,4,5-trimethoxyphenyl)phenyl]prop-2-en-1-one

C25H24O6 — CID 118725318

IUPAC(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-(3,4,5-trimethoxyphenyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2-c2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C25H24O6/c1-28-22-12-10-16(13-21(22)27)9-11-20(26)19-8-6-5-7-18(19)17-14-23(29-2)25(31-4)24(15-17)30-3/h5-15,27H,1-4H3/b11-9+
InChIKeyDGTMJLSYQJMLJR-PKNBQFBNSA-N
MW420.46 g/mol
LogP4.99
Rot. Bonds8

About (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-(3,4,5-trimethoxyphenyl)phenyl]prop-2-en-1-one

(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-(3,4,5-trimethoxyphenyl)phenyl]prop-2-en-1-one (PubChem CID 118725318) has the molecular formula C25H24O6 and a molecular weight of 420.46 g/mol. Its IUPAC name is (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-(3,4,5-trimethoxyphenyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-(3,4,5-trimethoxyphenyl)phenyl]prop-2-en-1-one
PubChem CID118725318
Molecular FormulaC25H24O6
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Name(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-(3,4,5-trimethoxyphenyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2-c2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C25H24O6/c1-28-22-12-10-16(13-21(22)27)9-11-20(26)19-8-6-5-7-18(19)17-14-23(29-2)25(31-4)24(15-17)30-3/h5-15,27H,1-4H3/b11-9+
InChIKeyDGTMJLSYQJMLJR-PKNBQFBNSA-N
XLogP4.99
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.99
H-Bond Donors ≤ 51
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-(3-hydroxy-4-methoxyphenyl)-1-[2-(3,4,5-trimethoxyphenyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-(3,4,5-trimethoxyphenyl)phenyl]prop-2-en-1-one (CID 118725318) is (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-(3,4,5-trimethoxyphenyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-(3,4,5-trimethoxyphenyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-(3,4,5-trimethoxyphenyl)phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccccc2-c2cc(OC)c(OC)c(OC)c2)cc1O.
What is the InChIKey of (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-(3,4,5-trimethoxyphenyl)phenyl]prop-2-en-1-one?
The InChIKey is DGTMJLSYQJMLJR-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H24O6/c1-28-22-12-10-16(13-21(22)27)9-11-20(26)19-8-6-5-7-18(19)17-14-23(29-2)25(31-4)24(15-17)30-3/h5-15,27H,1-4H3/b11-9+.
What are the key properties of (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-(3,4,5-trimethoxyphenyl)phenyl]prop-2-en-1-one?
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-(3,4,5-trimethoxyphenyl)phenyl]prop-2-en-1-one has a molecular weight of 420.46 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-(3,4,5-trimethoxyphenyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 118725318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).