[3-(2-chlorophenyl)-8-methyl-4-oxochromen-7-yl] acetate

C18H13ClO4 — CID 885289

IUPAC[3-(2-chlorophenyl)-8-methyl-4-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1C
InChIInChI=1S/C18H13ClO4/c1-10-16(23-11(2)20)8-7-13-17(21)14(9-22-18(10)13)12-5-3-4-6-15(12)19/h3-9H,1-2H3
InChIKeyZPQLSCIMRNGPPS-UHFFFAOYSA-N
MW328.75 g/mol
LogP4.35
Rot. Bonds2

About [3-(2-chlorophenyl)-8-methyl-4-oxochromen-7-yl] acetate

[3-(2-chlorophenyl)-8-methyl-4-oxochromen-7-yl] acetate (PubChem CID 885289) has the molecular formula C18H13ClO4 and a molecular weight of 328.75 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-8-methyl-4-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-8-methyl-4-oxochromen-7-yl] acetate
PubChem CID885289
Molecular FormulaC18H13ClO4
Molecular Weight328.75 g/mol
Exact Mass328.05
IUPAC Name[3-(2-chlorophenyl)-8-methyl-4-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1C
InChIInChI=1S/C18H13ClO4/c1-10-16(23-11(2)20)8-7-13-17(21)14(9-22-18(10)13)12-5-3-4-6-15(12)19/h3-9H,1-2H3
InChIKeyZPQLSCIMRNGPPS-UHFFFAOYSA-N
XLogP4.35
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[8-methyl-3-(1,2-oxazol-3-yl)-4-oxochromen-7-yl] acetate
CID 3248181
(6-acetyloxy-5-methyl-9-oxoxanthen-2-yl) acetate
CID 71397936
[8-acetyloxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl] acetate
CID 4176737
3-(2-chlorophenyl)-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
CID 6257224
8-[[benzyl(methyl)amino]methyl]-3-(2-chlorophenyl)-7-hydroxychromen-4-one
CID 5446900
(5-acetyloxy-1-methylnaphthalen-2-yl) acetate
CID 68947092
2,7-dichloro-6-oxabicyclo[3.1.1]hepta-1,3,5(7)-triene;(4-oxo-3-phenylchromen-7-yl) acetate
CID 175439695
[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 5-acetyloxy-2-methyl-1-benzofuran-3-carboxylate
CID 1332781
ethyl 2-[[2-[3-(2-chlorophenyl)-4-oxochromen-7-yl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 23770087
3-(2-chlorophenyl)-7-hydroxy-2,8-dimethylchromen-4-one
CID 5350853
[2,8-dimethyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl] acetate
CID 980254
(6-methyl-2-oxopyran-3-yl) acetate
CID 123886346

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-8-methyl-4-oxochromen-7-yl] acetate?
The IUPAC name of [3-(2-chlorophenyl)-8-methyl-4-oxochromen-7-yl] acetate (CID 885289) is [3-(2-chlorophenyl)-8-methyl-4-oxochromen-7-yl] acetate.
What is the SMILES notation for [3-(2-chlorophenyl)-8-methyl-4-oxochromen-7-yl] acetate?
The canonical SMILES for [3-(2-chlorophenyl)-8-methyl-4-oxochromen-7-yl] acetate is CC(=O)Oc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1C.
What is the InChIKey of [3-(2-chlorophenyl)-8-methyl-4-oxochromen-7-yl] acetate?
The InChIKey is ZPQLSCIMRNGPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClO4/c1-10-16(23-11(2)20)8-7-13-17(21)14(9-22-18(10)13)12-5-3-4-6-15(12)19/h3-9H,1-2H3.
What are the key properties of [3-(2-chlorophenyl)-8-methyl-4-oxochromen-7-yl] acetate?
[3-(2-chlorophenyl)-8-methyl-4-oxochromen-7-yl] acetate has a molecular weight of 328.75 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-8-methyl-4-oxochromen-7-yl] acetate is sourced from PubChem (CID 885289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).