(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one

C27H28O5 — CID 19559421

IUPAC(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1COc1c(C)cccc1C
InChIInChI=1S/C27H28O5/c1-18-7-6-8-19(2)27(18)32-17-22-15-20(10-13-24(22)29-3)9-12-23(28)21-11-14-25(30-4)26(16-21)31-5/h6-16H,17H2,1-5H3/b12-9+
InChIKeyXBASAKNBKRXLGM-FMIVXFBMSA-N
MW432.52 g/mol
LogP5.80
Rot. Bonds9

About (E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one

(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 19559421) has the molecular formula C27H28O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
PubChem CID19559421
Molecular FormulaC27H28O5
Molecular Weight432.52 g/mol
Exact Mass432.19
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1COc1c(C)cccc1C
InChIInChI=1S/C27H28O5/c1-18-7-6-8-19(2)27(18)32-17-22-15-20(10-13-24(22)29-3)9-12-23(28)21-11-14-25(30-4)26(16-21)31-5/h6-16H,17H2,1-5H3/b12-9+
InChIKeyXBASAKNBKRXLGM-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)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544620
(E)-3-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19561072
(E)-1-(3-hydroxyphenyl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19562735
(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570905
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19564957
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561150
(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542985
(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19571001
(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19561079
(E)-3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570966
(E)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563308
(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542998

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (CID 19559421) is (E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1COc1c(C)cccc1C.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
The InChIKey is XBASAKNBKRXLGM-FMIVXFBMSA-N. The full InChI is InChI=1S/C27H28O5/c1-18-7-6-8-19(2)27(18)32-17-22-15-20(10-13-24(22)29-3)9-12-23(28)21-11-14-25(30-4)26(16-21)31-5/h6-16H,17H2,1-5H3/b12-9+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?
(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2,6-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-(3,4-dimethoxyphenyl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19559421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).