propyl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxypropanoate

C21H19ClO6 — CID 2790895

IUPACpropyl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxypropanoate
SMILESCCCOC(=O)C(C)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1
InChIInChI=1S/C21H19ClO6/c1-3-10-25-21(24)13(2)27-14-8-9-15-18(11-14)26-12-19(20(15)23)28-17-7-5-4-6-16(17)22/h4-9,11-13H,3,10H2,1-2H3
InChIKeyHUSJXKIRCQKYTP-UHFFFAOYSA-N
MW402.83 g/mol
LogP4.96
Rot. Bonds7

About propyl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxypropanoate

propyl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxypropanoate (PubChem CID 2790895) has the molecular formula C21H19ClO6 and a molecular weight of 402.83 g/mol. Its IUPAC name is propyl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxypropanoate.

Molecular Properties

Compound Namepropyl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxypropanoate
PubChem CID2790895
Molecular FormulaC21H19ClO6
Molecular Weight402.83 g/mol
Exact Mass402.09
IUPAC Namepropyl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxypropanoate
SMILESCCCOC(=O)C(C)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1
InChIInChI=1S/C21H19ClO6/c1-3-10-25-21(24)13(2)27-14-8-9-15-18(11-14)26-12-19(20(15)23)28-17-7-5-4-6-16(17)22/h4-9,11-13H,3,10H2,1-2H3
InChIKeyHUSJXKIRCQKYTP-UHFFFAOYSA-N
XLogP4.96
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propyl 2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxypropanoate
CID 4106290
ethyl 2-(3-naphthalen-2-yloxy-4-oxochromen-7-yl)oxypropanoate
CID 2790491
ethyl (2R)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 1184521
methyl 2-[3-(2-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 3725199
2-methylpropyl 2-[4-oxo-3-(2-propan-2-ylphenoxy)chromen-7-yl]oxypropanoate
CID 4109829
2-ethoxyethyl 2-(3-naphthalen-2-yloxy-4-oxochromen-7-yl)oxypropanoate
CID 3358856
2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid
CID 20984792
2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid
CID 21180140
3-(2-chlorophenoxy)-7-(2-phenylethoxy)chromen-4-one
CID 1188451
methyl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 2918253
methyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 984092
2-[3-(2-ethylphenoxy)-4-oxochromen-7-yl]oxy-3-methylbutanoic acid
CID 20992793

Frequently Asked Questions

What is the IUPAC name of propyl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxypropanoate?
The IUPAC name of propyl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxypropanoate (CID 2790895) is propyl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxypropanoate.
What is the SMILES notation for propyl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxypropanoate?
The canonical SMILES for propyl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxypropanoate is CCCOC(=O)C(C)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1.
What is the InChIKey of propyl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxypropanoate?
The InChIKey is HUSJXKIRCQKYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO6/c1-3-10-25-21(24)13(2)27-14-8-9-15-18(11-14)26-12-19(20(15)23)28-17-7-5-4-6-16(17)22/h4-9,11-13H,3,10H2,1-2H3.
What are the key properties of propyl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxypropanoate?
propyl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxypropanoate has a molecular weight of 402.83 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxypropanoate is sourced from PubChem (CID 2790895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).