(E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one

C27H28O5 — CID 19567123

IUPAC(E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)/C=C/c2ccc(OC)c(COc3cccc(C)c3C)c2)c1
InChIInChI=1S/C27H28O5/c1-18-7-6-8-25(19(18)2)32-17-21-15-20(10-13-26(21)30-4)9-12-24(28)23-16-22(29-3)11-14-27(23)31-5/h6-16H,17H2,1-5H3/b12-9+
InChIKeyNPLGPHDBNLOZNB-FMIVXFBMSA-N
MW432.52 g/mol
LogP5.80
Rot. Bonds9

About (E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one

(E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 19567123) has the molecular formula C27H28O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is (E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
PubChem CID19567123
Molecular FormulaC27H28O5
Molecular Weight432.52 g/mol
Exact Mass432.19
IUPAC Name(E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)/C=C/c2ccc(OC)c(COc3cccc(C)c3C)c2)c1
InChIInChI=1S/C27H28O5/c1-18-7-6-8-25(19(18)2)32-17-21-15-20(10-13-26(21)30-4)9-12-24(28)23-16-22(29-3)11-14-27(23)31-5/h6-16H,17H2,1-5H3/b12-9+
InChIKeyNPLGPHDBNLOZNB-FMIVXFBMSA-N
XLogP5.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568880
(E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19568773
(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566973
(E)-1-cyclopropyl-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 747974
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19564957
(E)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543208
(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19562735
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561150
(E)-3-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19567027
(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19571001
(E)-3-[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566883
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 85442663

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (CID 19567123) is (E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is COc1ccc(OC)c(C(=O)/C=C/c2ccc(OC)c(COc3cccc(C)c3C)c2)c1.
What is the InChIKey of (E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The InChIKey is NPLGPHDBNLOZNB-FMIVXFBMSA-N. The full InChI is InChI=1S/C27H28O5/c1-18-7-6-8-25(19(18)2)32-17-21-15-20(10-13-26(21)30-4)9-12-24(28)23-16-22(29-3)11-14-27(23)31-5/h6-16H,17H2,1-5H3/b12-9+.
What are the key properties of (E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
(E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 432.52 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dimethoxyphenyl)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19567123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).