(E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one

C29H32O3 — CID 19565067

IUPAC(E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1COc1cc(C)ccc1C(C)(C)C
InChIInChI=1S/C29H32O3/c1-20-7-12-23(13-8-20)26(30)15-10-22-11-16-27(31-6)24(18-22)19-32-28-17-21(2)9-14-25(28)29(3,4)5/h7-18H,19H2,1-6H3/b15-10+
InChIKeyPHJDCZNNJTWQBX-XNTDXEJSSA-N
MW428.57 g/mol
LogP7.08
Rot. Bonds7

About (E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one

(E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 19565067) has the molecular formula C29H32O3 and a molecular weight of 428.57 g/mol. Its IUPAC name is (E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID19565067
Molecular FormulaC29H32O3
Molecular Weight428.57 g/mol
Exact Mass428.24
IUPAC Name(E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1COc1cc(C)ccc1C(C)(C)C
InChIInChI=1S/C29H32O3/c1-20-7-12-23(13-8-20)26(30)15-10-22-11-16-27(31-6)24(18-22)19-32-28-17-21(2)9-14-25(28)29(3,4)5/h7-18H,19H2,1-6H3/b15-10+
InChIKeyPHJDCZNNJTWQBX-XNTDXEJSSA-N
XLogP7.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 57.08
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-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553204
(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-(3-methylphenyl)prop-2-en-1-one
CID 19571001
(E)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559114
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569019
(E)-3-(4-methoxy-3-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 24582564
(E)-1-(4-bromophenyl)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19541271
3-[3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 22685096
(E)-1-(4-fluorophenyl)-3-[4-methoxy-3-[(2,4,5-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19551239
(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 19544700
(E)-3-[4-methoxy-3-(methoxymethyl)phenyl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570966
(E)-1-(2,5-dimethoxyphenyl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19568773

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one (CID 19565067) is (E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1COc1cc(C)ccc1C(C)(C)C.
What is the InChIKey of (E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is PHJDCZNNJTWQBX-XNTDXEJSSA-N. The full InChI is InChI=1S/C29H32O3/c1-20-7-12-23(13-8-20)26(30)15-10-22-11-16-27(31-6)24(18-22)19-32-28-17-21(2)9-14-25(28)29(3,4)5/h7-18H,19H2,1-6H3/b15-10+.
What are the key properties of (E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 428.57 g/mol, XLogP of 7.08, 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-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19565067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).