(E)-3-[4,6-dimethoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methylphenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one

C27H26O5 — CID 142742290

IUPAC(E)-3-[4,6-dimethoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methylphenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/c2c(C)c(OC)cc(OC)c2/C=C/C(=O)c2cccc(O)c2)cc1
InChIInChI=1S/C27H26O5/c1-18-23(13-10-19-8-11-22(30-2)12-9-19)24(27(32-4)17-26(18)31-3)14-15-25(29)20-6-5-7-21(28)16-20/h5-17,28H,1-4H3/b13-10+,15-14+
InChIKeyZHWBRHKPAFKRLF-HFEXRDJISA-N
MW430.50 g/mol
LogP5.79
Rot. Bonds8

About (E)-3-[4,6-dimethoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methylphenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one

(E)-3-[4,6-dimethoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methylphenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one (PubChem CID 142742290) has the molecular formula C27H26O5 and a molecular weight of 430.50 g/mol. Its IUPAC name is (E)-3-[4,6-dimethoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methylphenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4,6-dimethoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methylphenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one
PubChem CID142742290
Molecular FormulaC27H26O5
Molecular Weight430.50 g/mol
Exact Mass430.18
IUPAC Name(E)-3-[4,6-dimethoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methylphenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/c2c(C)c(OC)cc(OC)c2/C=C/C(=O)c2cccc(O)c2)cc1
InChIInChI=1S/C27H26O5/c1-18-23(13-10-19-8-11-22(30-2)12-9-19)24(27(32-4)17-26(18)31-3)14-15-25(29)20-6-5-7-21(28)16-20/h5-17,28H,1-4H3/b13-10+,15-14+
InChIKeyZHWBRHKPAFKRLF-HFEXRDJISA-N
XLogP5.79
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
4,6-dimethoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methylbenzaldehyde
CID 139087650
(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5346014
[4-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl] N,N-dimethylcarbamate
CID 134150003
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(2-methylphenyl)prop-2-en-1-one
CID 54583718
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54583562
(E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 143338501
3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75849829
(E)-1-(3-hydroxyphenyl)-3-phenylprop-2-en-1-one
CID 5356382
(E)-3-(3,5-dimethoxy-2-methylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 67777793
3-(4-methoxyphenyl)-1-(1-methylpyridin-1-ium-3-yl)prop-2-en-1-one iodide
CID 45048309
3-[2-methoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid
CID 3068102

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4,6-dimethoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methylphenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4,6-dimethoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methylphenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one (CID 142742290) is (E)-3-[4,6-dimethoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methylphenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4,6-dimethoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methylphenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4,6-dimethoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methylphenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/c2c(C)c(OC)cc(OC)c2/C=C/C(=O)c2cccc(O)c2)cc1.
What is the InChIKey of (E)-3-[4,6-dimethoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methylphenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is ZHWBRHKPAFKRLF-HFEXRDJISA-N. The full InChI is InChI=1S/C27H26O5/c1-18-23(13-10-19-8-11-22(30-2)12-9-19)24(27(32-4)17-26(18)31-3)14-15-25(29)20-6-5-7-21(28)16-20/h5-17,28H,1-4H3/b13-10+,15-14+.
What are the key properties of (E)-3-[4,6-dimethoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methylphenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one?
(E)-3-[4,6-dimethoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methylphenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 430.50 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4,6-dimethoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-methylphenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 142742290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).