3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1-phenylprop-2-en-1-one

C18H18O5 — CID 141120991

IUPAC3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1-phenylprop-2-en-1-one
SMILESCOc1c(O)cc(C=CC(=O)c2ccccc2)c(OC)c1OC
InChIInChI=1S/C18H18O5/c1-21-16-13(11-15(20)17(22-2)18(16)23-3)9-10-14(19)12-7-5-4-6-8-12/h4-11,20H,1-3H3
InChIKeyMQNFNZXOWOGBSM-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.31
Rot. Bonds6

About 3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1-phenylprop-2-en-1-one

3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1-phenylprop-2-en-1-one (PubChem CID 141120991) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1-phenylprop-2-en-1-one
PubChem CID141120991
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1-phenylprop-2-en-1-one
SMILESCOc1c(O)cc(C=CC(=O)c2ccccc2)c(OC)c1OC
InChIInChI=1S/C18H18O5/c1-21-16-13(11-15(20)17(22-2)18(16)23-3)9-10-14(19)12-7-5-4-6-8-12/h4-11,20H,1-3H3
InChIKeyMQNFNZXOWOGBSM-UHFFFAOYSA-N
XLogP3.31
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydroxy-2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 137379047
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
3-(2-hydroxy-4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 67082878
(E)-1-phenyl-3-(2,4,5-trihydroxyphenyl)prop-2-en-1-one
CID 146448432
1-phenyl-3-(2,3,6-trihydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 174761064
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
3-(2,3-dihydroxyphenyl)-1-phenylprop-2-en-1-one;hydrochloride
CID 69039311
3-(2-hydroxy-4-methylphenyl)-1-phenylprop-2-en-1-one
CID 67082787
3-(3,5-dimethoxyphenyl)-1-phenylprop-2-en-1-one
CID 54421018
[2-(3-oxo-3-phenylprop-1-enyl)phenyl] 3,4,5-trimethoxybenzoate
CID 5089760
1-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 3317732
(E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 7152435

Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of 3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1-phenylprop-2-en-1-one (CID 141120991) is 3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1-phenylprop-2-en-1-one is COc1c(O)cc(C=CC(=O)c2ccccc2)c(OC)c1OC.
What is the InChIKey of 3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1-phenylprop-2-en-1-one?
The InChIKey is MQNFNZXOWOGBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-21-16-13(11-15(20)17(22-2)18(16)23-3)9-10-14(19)12-7-5-4-6-8-12/h4-11,20H,1-3H3.
What are the key properties of 3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1-phenylprop-2-en-1-one?
3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1-phenylprop-2-en-1-one has a molecular weight of 314.34 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 141120991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).