ethane;(E)-2-methyl-3-(4-propoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

C24H32O5 — CID 142226806

IUPACethane;(E)-2-methyl-3-(4-propoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCC.CCCOc1ccc(/C=C(\C)C(=O)c2ccc(OC)c(OC)c2OC)cc1
InChIInChI=1S/C22H26O5.C2H6/c1-6-13-27-17-9-7-16(8-10-17)14-15(2)20(23)18-11-12-19(24-3)22(26-5)21(18)25-4;1-2/h7-12,14H,6,13H2,1-5H3;1-2H3/b15-14+;
InChIKeyJUNFYCMNXBWTBY-WPDLWGESSA-N
MW400.52 g/mol
LogP5.81
Rot. Bonds9

About ethane;(E)-2-methyl-3-(4-propoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

ethane;(E)-2-methyl-3-(4-propoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 142226806) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is ethane;(E)-2-methyl-3-(4-propoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Nameethane;(E)-2-methyl-3-(4-propoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
PubChem CID142226806
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Nameethane;(E)-2-methyl-3-(4-propoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCC.CCCOc1ccc(/C=C(\C)C(=O)c2ccc(OC)c(OC)c2OC)cc1
InChIInChI=1S/C22H26O5.C2H6/c1-6-13-27-17-9-7-16(8-10-17)14-15(2)20(23)18-11-12-19(24-3)22(26-5)21(18)25-4;1-2/h7-12,14H,6,13H2,1-5H3;1-2H3/b15-14+;
InChIKeyJUNFYCMNXBWTBY-WPDLWGESSA-N
XLogP5.81
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.81
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

3-(4-propoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 67027032
(E)-1-(2,5-dimethoxyphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one;(E)-1-(3-methoxy-5-methylphenyl)-2-methyl-3-(4-propoxyphenyl)prop-2-en-1-one;(E)-3-(4-propoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 159523581
3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 161398209
(E)-3-(4-ethoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 5379227
2-(bromomethyl)-3-(4-propoxyphenyl)prop-2-enoic acid
CID 54436128
3-(4-methoxy-3-propoxyphenyl)-2-methylprop-2-enoic acid
CID 79726677
3-(4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4796353
2-methoxy-5-propoxybenzoic acid
CID 82265622
3-[3-(dimethylamino)-4-methoxyphenyl]-2-methyl-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 173208806
ethyl (Z)-3-(3-methoxy-4-propoxyphenyl)-2-methylprop-2-enoate
CID 104503660
2,3,4-trimethoxy-N'-(3-methoxy-4-propoxybenzoyl)benzohydrazide
CID 9440197
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658847

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-2-methyl-3-(4-propoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of ethane;(E)-2-methyl-3-(4-propoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (CID 142226806) is ethane;(E)-2-methyl-3-(4-propoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for ethane;(E)-2-methyl-3-(4-propoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for ethane;(E)-2-methyl-3-(4-propoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is CC.CCCOc1ccc(/C=C(\C)C(=O)c2ccc(OC)c(OC)c2OC)cc1.
What is the InChIKey of ethane;(E)-2-methyl-3-(4-propoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is JUNFYCMNXBWTBY-WPDLWGESSA-N. The full InChI is InChI=1S/C22H26O5.C2H6/c1-6-13-27-17-9-7-16(8-10-17)14-15(2)20(23)18-11-12-19(24-3)22(26-5)21(18)25-4;1-2/h7-12,14H,6,13H2,1-5H3;1-2H3/b15-14+;.
What are the key properties of ethane;(E)-2-methyl-3-(4-propoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
ethane;(E)-2-methyl-3-(4-propoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 400.52 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-2-methyl-3-(4-propoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 142226806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).