(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one

C22H26O3 — CID 134814022

IUPAC(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
SMILESCCCCCCOc1ccc(/C=C/C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C22H26O3/c1-3-4-5-9-16-25-21-15-13-18(17-22(21)24-2)12-14-20(23)19-10-7-6-8-11-19/h6-8,10-15,17H,3-5,9,16H2,1-2H3/b14-12+
InChIKeyOCQHXAGLTRIOJG-WYMLVPIESA-N
MW338.45 g/mol
LogP5.55
Rot. Bonds10

About (E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one

(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one (PubChem CID 134814022) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is (E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
PubChem CID134814022
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
SMILESCCCCCCOc1ccc(/C=C/C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C22H26O3/c1-3-4-5-9-16-25-21-15-13-18(17-22(21)24-2)12-14-20(23)19-10-7-6-8-11-19/h6-8,10-15,17H,3-5,9,16H2,1-2H3/b14-12+
InChIKeyOCQHXAGLTRIOJG-WYMLVPIESA-N
XLogP5.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 7946721
3-(3-methoxy-4-prop-2-enoxyphenyl)-1-phenylprop-2-en-1-one
CID 75849735
2-methoxy-1-pentoxy-4-[(E)-2-phenylethenyl]benzene
CID 102312295
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-heptoxybenzoate
CID 102109066
(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 55768978
3-[3,4-di(icosoxy)phenyl]-1-(4-propylsulfanylphenyl)prop-2-en-1-one
CID 67828888
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 102534546
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889825

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one (CID 134814022) is (E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one is CCCCCCOc1ccc(/C=C/C(=O)c2ccccc2)cc1OC.
What is the InChIKey of (E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one?
The InChIKey is OCQHXAGLTRIOJG-WYMLVPIESA-N. The full InChI is InChI=1S/C22H26O3/c1-3-4-5-9-16-25-21-15-13-18(17-22(21)24-2)12-14-20(23)19-10-7-6-8-11-19/h6-8,10-15,17H,3-5,9,16H2,1-2H3/b14-12+.
What are the key properties of (E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one?
(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one has a molecular weight of 338.45 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 134814022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).