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

C27H32N2O3 — CID 19553204

IUPAC(E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1nccc1C(=O)/C=C/c1ccc(OC)c(COc2cc(C)ccc2C(C)(C)C)c1
InChIInChI=1S/C27H32N2O3/c1-7-29-23(14-15-28-29)24(30)12-9-20-10-13-25(31-6)21(17-20)18-32-26-16-19(2)8-11-22(26)27(3,4)5/h8-17H,7,18H2,1-6H3/b12-9+
InChIKeyKWAORNOIWJCGLS-FMIVXFBMSA-N
MW432.56 g/mol
LogP5.99
Rot. Bonds8

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

(E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19553204) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is (E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19553204
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name(E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1nccc1C(=O)/C=C/c1ccc(OC)c(COc2cc(C)ccc2C(C)(C)C)c1
InChIInChI=1S/C27H32N2O3/c1-7-29-23(14-15-28-29)24(30)12-9-20-10-13-25(31-6)21(17-20)18-32-26-16-19(2)8-11-22(26)27(3,4)5/h8-17H,7,18H2,1-6H3/b12-9+
InChIKeyKWAORNOIWJCGLS-FMIVXFBMSA-N
XLogP5.99
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.99
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-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 19565067
(E)-1-(2-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19553077
(E)-1-(2-ethylpyrazol-3-yl)-3-[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19553058
(E)-3-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-4-methoxyphenyl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19553154
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569326
(E)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563448
(E)-1-(2-ethylpyrazol-3-yl)-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-en-1-one
CID 19553169
(E)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19565623
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19569301
(E)-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 19554662
(E)-3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 19543550
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569019

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one (CID 19553204) is (E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one is CCn1nccc1C(=O)/C=C/c1ccc(OC)c(COc2cc(C)ccc2C(C)(C)C)c1.
What is the InChIKey of (E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is KWAORNOIWJCGLS-FMIVXFBMSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-7-29-23(14-15-28-29)24(30)12-9-20-10-13-25(31-6)21(17-20)18-32-26-16-19(2)8-11-22(26)27(3,4)5/h8-17H,7,18H2,1-6H3/b12-9+.
What are the key properties of (E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one?
(E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 432.56 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]-1-(2-ethylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19553204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).