3-(3,4-dimethoxyphenyl)-3-hydroxy-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one

C21H18O5 — CID 75641505

IUPAC3-(3,4-dimethoxyphenyl)-3-hydroxy-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
SMILESCOc1ccc(C(O)=CC(=O)c2ccc3ccccc3c2O)cc1OC
InChIInChI=1S/C21H18O5/c1-25-19-10-8-14(11-20(19)26-2)17(22)12-18(23)16-9-7-13-5-3-4-6-15(13)21(16)24/h3-12,22,24H,1-2H3
InChIKeyQMHFKADNYDNMLV-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.34
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-3-hydroxy-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one

3-(3,4-dimethoxyphenyl)-3-hydroxy-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one (PubChem CID 75641505) has the molecular formula C21H18O5 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-hydroxy-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-hydroxy-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
PubChem CID75641505
Molecular FormulaC21H18O5
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC Name3-(3,4-dimethoxyphenyl)-3-hydroxy-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one
SMILESCOc1ccc(C(O)=CC(=O)c2ccc3ccccc3c2O)cc1OC
InChIInChI=1S/C21H18O5/c1-25-19-10-8-14(11-20(19)26-2)17(22)12-18(23)16-9-7-13-5-3-4-6-15(13)21(16)24/h3-12,22,24H,1-2H3
InChIKeyQMHFKADNYDNMLV-UHFFFAOYSA-N
XLogP4.34
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-4-(1-hydroxynaphthalen-2-yl)-4-oxobutanenitrile
CID 177256341
methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7061616
4-methoxy-3-(naphthalen-1-ylmethoxy)benzoic acid
CID 20986648
1-(2,3-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione
CID 141317727
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
1-hydroxy-N-[(2,3,4-trimethoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 3617184
(E)-3-(2-methoxynaphthalen-1-yl)-1-phenylprop-2-en-1-one
CID 5351689
1-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 136742494
(3,4-dimethoxyphenyl)-naphthalen-1-ylmethanone;(Z)-3-(3,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-enenitrile
CID 67614321
bis[1-(3-methoxy-4-phenylmethoxyphenyl)naphthalen-2-yl]methanone;manganese;bis(oxygen(2-))
CID 158376040
1-(1-hydroxynaphthalen-2-yl)ethanone;vanadium
CID 174557605
3,4-dihydroxybenzoic acid;1-hydroxynaphthalene-2-carboxylic acid
CID 159518450

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-hydroxy-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-hydroxy-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one (CID 75641505) is 3-(3,4-dimethoxyphenyl)-3-hydroxy-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-hydroxy-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-hydroxy-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one is COc1ccc(C(O)=CC(=O)c2ccc3ccccc3c2O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-hydroxy-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one?
The InChIKey is QMHFKADNYDNMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O5/c1-25-19-10-8-14(11-20(19)26-2)17(22)12-18(23)16-9-7-13-5-3-4-6-15(13)21(16)24/h3-12,22,24H,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-hydroxy-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one?
3-(3,4-dimethoxyphenyl)-3-hydroxy-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one has a molecular weight of 350.37 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-hydroxy-1-(1-hydroxynaphthalen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 75641505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).