3-[3-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-hydroxychromen-2-one

C20H18O6 — CID 123506918

IUPAC3-[3-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-hydroxychromen-2-one
SMILESCOc1ccc(C(=O)CCc2c(O)c3ccccc3oc2=O)cc1OC
InChIInChI=1S/C20H18O6/c1-24-17-10-7-12(11-18(17)25-2)15(21)9-8-14-19(22)13-5-3-4-6-16(13)26-20(14)23/h3-7,10-11,22H,8-9H2,1-2H3
InChIKeyYRGMNEWTTXTIJC-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.33
Rot. Bonds6

About 3-[3-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-hydroxychromen-2-one

3-[3-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-hydroxychromen-2-one (PubChem CID 123506918) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 3-[3-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[3-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-hydroxychromen-2-one
PubChem CID123506918
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name3-[3-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-hydroxychromen-2-one
SMILESCOc1ccc(C(=O)CCc2c(O)c3ccccc3oc2=O)cc1OC
InChIInChI=1S/C20H18O6/c1-24-17-10-7-12(11-18(17)25-2)15(21)9-8-14-19(22)13-5-3-4-6-16(13)26-20(14)23/h3-7,10-11,22H,8-9H2,1-2H3
InChIKeyYRGMNEWTTXTIJC-UHFFFAOYSA-N
XLogP3.33
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2590659
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
4-hydroxy-3-[3-(4-hydroxy-2-oxochromen-3-yl)-2-oxopropyl]chromen-2-one
CID 54677997
dibenzofuran-2-yl 3,4-dimethoxybenzoate
CID 4003499
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-4-hydroxychromen-2-one
CID 54679774
3-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-4-methoxybenzamide
CID 54723746
N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzamide
CID 17252009
cyclohexyl 3-(4-hydroxy-2-oxochromen-3-yl)propanoate
CID 87271363
1-(3-methoxy-4-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 4049023
3-[3-(3-aminophenyl)propyl]-4-hydroxychromen-2-one
CID 54733322
1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-2-oxochromen-3-yl)urea
CID 54723744
1-(3,4-dimethoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 53415495

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-hydroxychromen-2-one (CID 123506918) is 3-[3-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[3-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[3-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-hydroxychromen-2-one is COc1ccc(C(=O)CCc2c(O)c3ccccc3oc2=O)cc1OC.
What is the InChIKey of 3-[3-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-hydroxychromen-2-one?
The InChIKey is YRGMNEWTTXTIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c1-24-17-10-7-12(11-18(17)25-2)15(21)9-8-14-19(22)13-5-3-4-6-16(13)26-20(14)23/h3-7,10-11,22H,8-9H2,1-2H3.
What are the key properties of 3-[3-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-hydroxychromen-2-one?
3-[3-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-hydroxychromen-2-one has a molecular weight of 354.36 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethoxyphenyl)-3-oxopropyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 123506918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).