(Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;ethane

C22H28O3 — CID 145267325

IUPAC(Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;ethane
SMILESCC.COc1ccc(/C(O)=C/C(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H22O3.C2H6/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15;1-2/h5-13,22H,1-4H3;1-2H3/b19-13-;
InChIKeyTUVKLKYKJIDQKY-OKOHOLKASA-N
MW340.46 g/mol
LogP5.80
Rot. Bonds4

About (Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;ethane

(Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;ethane (PubChem CID 145267325) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;ethane.

Molecular Properties

Compound Name(Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;ethane
PubChem CID145267325
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;ethane
SMILESCC.COc1ccc(/C(O)=C/C(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H22O3.C2H6/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15;1-2/h5-13,22H,1-4H3;1-2H3/b19-13-;
InChIKeyTUVKLKYKJIDQKY-OKOHOLKASA-N
XLogP5.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one
CID 122387607
(Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-phenylprop-2-en-1-one;methanol
CID 142102449
4-tert-butylbenzaldehyde;4-tert-butylbenzoic acid;1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;ethane;bis(1-(4-methoxyphenyl)ethanone)
CID 159879994
(Z)-3-hydroxy-3-(4-methoxyphenyl)prop-2-enamide
CID 54694629
1-(4-methoxyphenyl)-4,4-dimethyl-3-sulfanylpent-2-en-1-one
CID 173499199
(Z)-1,1,1-trichloro-4-hydroxy-4-(4-methoxyphenyl)but-3-en-2-one
CID 56955791
1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene;terephthalic acid
CID 22421309
3,3-dibromo-1-(4-methoxyphenyl)prop-2-en-1-one
CID 135039822
1-(4-tert-butylphenyl)-3-[4-(4-methoxyphenoxy)anilino]prop-2-en-1-one
CID 171156907
(Z)-4,4,4-trifluoro-1-(4-methoxyphenyl)-3-phenylbut-2-en-1-one
CID 102451178
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;ethane?
The IUPAC name of (Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;ethane (CID 145267325) is (Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;ethane.
What is the SMILES notation for (Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;ethane?
The canonical SMILES for (Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;ethane is CC.COc1ccc(/C(O)=C/C(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;ethane?
The InChIKey is TUVKLKYKJIDQKY-OKOHOLKASA-N. The full InChI is InChI=1S/C20H22O3.C2H6/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15;1-2/h5-13,22H,1-4H3;1-2H3/b19-13-;.
What are the key properties of (Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;ethane?
(Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;ethane has a molecular weight of 340.46 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-(4-methoxyphenyl)prop-2-en-1-one;ethane is sourced from PubChem (CID 145267325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).