(E)-4-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]but-3-en-2-one

C22H26O3 — CID 155807605

IUPAC(E)-4-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]but-3-en-2-one
SMILESCOc1cc(/C=C/C(C)=O)ccc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26O3/c1-16(23)6-7-17-10-13-20(21(14-17)24-5)25-15-18-8-11-19(12-9-18)22(2,3)4/h6-14H,15H2,1-5H3/b7-6+
InChIKeyHFBLYTCNTPLWED-VOTSOKGWSA-N
MW338.45 g/mol
LogP5.17
Rot. Bonds6

About (E)-4-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]but-3-en-2-one

(E)-4-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]but-3-en-2-one (PubChem CID 155807605) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is (E)-4-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]but-3-en-2-one
PubChem CID155807605
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name(E)-4-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]but-3-en-2-one
SMILESCOc1cc(/C=C/C(C)=O)ccc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26O3/c1-16(23)6-7-17-10-13-20(21(14-17)24-5)25-15-18-8-11-19(12-9-18)22(2,3)4/h6-14H,15H2,1-5H3/b7-6+
InChIKeyHFBLYTCNTPLWED-VOTSOKGWSA-N
XLogP5.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.17
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

4-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 165351564
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 91685134
4-[(4-tert-butylphenyl)methoxy]-3-methoxybenzamide
CID 82186131
(E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91685038
(4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19173379
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
N-[(E)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methoxybenzamide
CID 110505817
N-[(Z)-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 110514701
(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42314643
(E)-3-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]prop-2-enamide
CID 91685648
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]but-3-en-2-one (CID 155807605) is (E)-4-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]but-3-en-2-one is COc1cc(/C=C/C(C)=O)ccc1OCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (E)-4-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]but-3-en-2-one?
The InChIKey is HFBLYTCNTPLWED-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H26O3/c1-16(23)6-7-17-10-13-20(21(14-17)24-5)25-15-18-8-11-19(12-9-18)22(2,3)4/h6-14H,15H2,1-5H3/b7-6+.
What are the key properties of (E)-4-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]but-3-en-2-one?
(E)-4-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]but-3-en-2-one has a molecular weight of 338.45 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]but-3-en-2-one is sourced from PubChem (CID 155807605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).