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

C26H26O3 — CID 19571001

IUPAC(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(C)c2)cc1COc1cc(C)ccc1C
InChIInChI=1S/C26H26O3/c1-18-6-5-7-22(14-18)24(27)12-10-21-11-13-25(28-4)23(16-21)17-29-26-15-19(2)8-9-20(26)3/h5-16H,17H2,1-4H3/b12-10+
InChIKeyHOBQMMPQONASDT-ZRDIBKRKSA-N
MW386.49 g/mol
LogP6.10
Rot. Bonds7

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

(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one (PubChem CID 19571001) has the molecular formula C26H26O3 and a molecular weight of 386.49 g/mol. Its IUPAC name is (E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one
PubChem CID19571001
Molecular FormulaC26H26O3
Molecular Weight386.49 g/mol
Exact Mass386.19
IUPAC Name(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(C)c2)cc1COc1cc(C)ccc1C
InChIInChI=1S/C26H26O3/c1-18-6-5-7-22(14-18)24(27)12-10-21-11-13-25(28-4)23(16-21)17-29-26-15-19(2)8-9-20(26)3/h5-16H,17H2,1-4H3/b12-10+
InChIKeyHOBQMMPQONASDT-ZRDIBKRKSA-N
XLogP6.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570966
(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-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544700
(E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570994
(E)-3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570878
(E)-3-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570963
(E)-1-(3,4-dimethoxyphenyl)-3-[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19559421
(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19565623
(E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19565067
(E)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one
CID 19561150

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one (CID 19571001) is (E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(C)c2)cc1COc1cc(C)ccc1C.
What is the InChIKey of (E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one?
The InChIKey is HOBQMMPQONASDT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H26O3/c1-18-6-5-7-22(14-18)24(27)12-10-21-11-13-25(28-4)23(16-21)17-29-26-15-19(2)8-9-20(26)3/h5-16H,17H2,1-4H3/b12-10+.
What are the key properties of (E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one?
(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one has a molecular weight of 386.49 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19571001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).