(E)-3-(4-tert-butylphenyl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one

C24H28O3 — CID 19910204

IUPAC(E)-3-(4-tert-butylphenyl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
SMILESCC(C)=CCOc1ccc(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)c(O)c1
InChIInChI=1S/C24H28O3/c1-17(2)14-15-27-20-11-12-21(23(26)16-20)22(25)13-8-18-6-9-19(10-7-18)24(3,4)5/h6-14,16,26H,15H2,1-5H3/b13-8+
InChIKeyXNGDMPANNUNEHL-MDWZMJQESA-N
MW364.49 g/mol
LogP5.93
Rot. Bonds6

About (E)-3-(4-tert-butylphenyl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one

(E)-3-(4-tert-butylphenyl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one (PubChem CID 19910204) has the molecular formula C24H28O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
PubChem CID19910204
Molecular FormulaC24H28O3
Molecular Weight364.49 g/mol
Exact Mass364.20
IUPAC Name(E)-3-(4-tert-butylphenyl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
SMILESCC(C)=CCOc1ccc(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)c(O)c1
InChIInChI=1S/C24H28O3/c1-17(2)14-15-27-20-11-12-21(23(26)16-20)22(25)13-8-18-6-9-19(10-7-18)24(3,4)5/h6-14,16,26H,15H2,1-5H3/b13-8+
InChIKeyXNGDMPANNUNEHL-MDWZMJQESA-N
XLogP5.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 5249
2-[5-(3-methylbut-2-enoxy)-2-[(Z)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 57473103
(E)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]-3-(3-methyl-2,3-dihydropyridin-4-yl)prop-2-en-1-one
CID 163731159
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 16738409
(E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 16737077
3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-1-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
CID 154102669
(E)-1-[2-hydroxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)prop-2-en-1-one
CID 139078667
(E)-3-(3,5-dimethoxyphenyl)-1-(2-hydroxy-4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 57391893
(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 29017813
ethane;(E)-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3-phenylprop-2-en-1-one
CID 163381454
(E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 67541390
3-(4-ethylphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 163408612

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one (CID 19910204) is (E)-3-(4-tert-butylphenyl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one is CC(C)=CCOc1ccc(C(=O)/C=C/c2ccc(C(C)(C)C)cc2)c(O)c1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one?
The InChIKey is XNGDMPANNUNEHL-MDWZMJQESA-N. The full InChI is InChI=1S/C24H28O3/c1-17(2)14-15-27-20-11-12-21(23(26)16-20)22(25)13-8-18-6-9-19(10-7-18)24(3,4)5/h6-14,16,26H,15H2,1-5H3/b13-8+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one?
(E)-3-(4-tert-butylphenyl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one has a molecular weight of 364.49 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 19910204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).