methyl 4-[3-(8-chloro-4-oxochromen-2-yl)-3-oxopropyl]benzoate

C20H15ClO5 — CID 167543844

IUPACmethyl 4-[3-(8-chloro-4-oxochromen-2-yl)-3-oxopropyl]benzoate
SMILESCOC(=O)c1ccc(CCC(=O)c2cc(=O)c3cccc(Cl)c3o2)cc1
InChIInChI=1S/C20H15ClO5/c1-25-20(24)13-8-5-12(6-9-13)7-10-16(22)18-11-17(23)14-3-2-4-15(21)19(14)26-18/h2-6,8-9,11H,7,10H2,1H3
InChIKeyBNPYFEPWAWGBQW-UHFFFAOYSA-N
MW370.79 g/mol
LogP4.05
Rot. Bonds5

About methyl 4-[3-(8-chloro-4-oxochromen-2-yl)-3-oxopropyl]benzoate

methyl 4-[3-(8-chloro-4-oxochromen-2-yl)-3-oxopropyl]benzoate (PubChem CID 167543844) has the molecular formula C20H15ClO5 and a molecular weight of 370.79 g/mol. Its IUPAC name is methyl 4-[3-(8-chloro-4-oxochromen-2-yl)-3-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(8-chloro-4-oxochromen-2-yl)-3-oxopropyl]benzoate
PubChem CID167543844
Molecular FormulaC20H15ClO5
Molecular Weight370.79 g/mol
Exact Mass370.06
IUPAC Namemethyl 4-[3-(8-chloro-4-oxochromen-2-yl)-3-oxopropyl]benzoate
SMILESCOC(=O)c1ccc(CCC(=O)c2cc(=O)c3cccc(Cl)c3o2)cc1
InChIInChI=1S/C20H15ClO5/c1-25-20(24)13-8-5-12(6-9-13)7-10-16(22)18-11-17(23)14-3-2-4-15(21)19(14)26-18/h2-6,8-9,11H,7,10H2,1H3
InChIKeyBNPYFEPWAWGBQW-UHFFFAOYSA-N
XLogP4.05
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(8-chloro-4-oxochromen-2-yl)-3-oxopropyl]benzoate?
The IUPAC name of methyl 4-[3-(8-chloro-4-oxochromen-2-yl)-3-oxopropyl]benzoate (CID 167543844) is methyl 4-[3-(8-chloro-4-oxochromen-2-yl)-3-oxopropyl]benzoate.
What is the SMILES notation for methyl 4-[3-(8-chloro-4-oxochromen-2-yl)-3-oxopropyl]benzoate?
The canonical SMILES for methyl 4-[3-(8-chloro-4-oxochromen-2-yl)-3-oxopropyl]benzoate is COC(=O)c1ccc(CCC(=O)c2cc(=O)c3cccc(Cl)c3o2)cc1.
What is the InChIKey of methyl 4-[3-(8-chloro-4-oxochromen-2-yl)-3-oxopropyl]benzoate?
The InChIKey is BNPYFEPWAWGBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClO5/c1-25-20(24)13-8-5-12(6-9-13)7-10-16(22)18-11-17(23)14-3-2-4-15(21)19(14)26-18/h2-6,8-9,11H,7,10H2,1H3.
What are the key properties of methyl 4-[3-(8-chloro-4-oxochromen-2-yl)-3-oxopropyl]benzoate?
methyl 4-[3-(8-chloro-4-oxochromen-2-yl)-3-oxopropyl]benzoate has a molecular weight of 370.79 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(8-chloro-4-oxochromen-2-yl)-3-oxopropyl]benzoate is sourced from PubChem (CID 167543844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).