(E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

C18H16O5 — CID 6447960

IUPAC(E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(C(C)=O)c(O)cc2O)cc1
InChIInChI=1S/C18H16O5/c1-11(19)14-9-15(18(22)10-17(14)21)16(20)8-5-12-3-6-13(23-2)7-4-12/h3-10,21-22H,1-2H3/b8-5+
InChIKeyYUXJUMJXMFYOPQ-VMPITWQZSA-N
MW312.32 g/mol
LogP3.21
Rot. Bonds5

About (E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 6447960) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is (E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID6447960
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name(E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cc(C(C)=O)c(O)cc2O)cc1
InChIInChI=1S/C18H16O5/c1-11(19)14-9-15(18(22)10-17(14)21)16(20)8-5-12-3-6-13(23-2)7-4-12/h3-10,21-22H,1-2H3/b8-5+
InChIKeyYUXJUMJXMFYOPQ-VMPITWQZSA-N
XLogP3.21
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(2-hydroxy-4-methoxyphenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 92908968
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 146223481
3-(4-methoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 3441199
(E)-1-(4-hydroxy-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 143338501
3-(4-ethylphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 163408612
3-(3,5-dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 74327076
(E)-1-(3,5-dibromo-2-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 12680387
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 78574899
1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 4636794
(E)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359470
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080
(E)-3-(3-bromo-4-hydroxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 9067365

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one (CID 6447960) is (E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cc(C(C)=O)c(O)cc2O)cc1.
What is the InChIKey of (E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is YUXJUMJXMFYOPQ-VMPITWQZSA-N. The full InChI is InChI=1S/C18H16O5/c1-11(19)14-9-15(18(22)10-17(14)21)16(20)8-5-12-3-6-13(23-2)7-4-12/h3-10,21-22H,1-2H3/b8-5+.
What are the key properties of (E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 312.32 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6447960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).