[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 2-(4-chlorophenoxy)propanoate

C25H19ClO7 — CID 5078635

IUPAC[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 2-(4-chlorophenoxy)propanoate
SMILESCOc1ccc(Oc2coc3cc(OC(=O)C(C)Oc4ccc(Cl)cc4)ccc3c2=O)cc1
InChIInChI=1S/C25H19ClO7/c1-15(31-18-5-3-16(26)4-6-18)25(28)33-20-11-12-21-22(13-20)30-14-23(24(21)27)32-19-9-7-17(29-2)8-10-19/h3-15H,1-2H3
InChIKeyHGQXORLDQRXYNU-UHFFFAOYSA-N
MW466.87 g/mol
LogP5.62
Rot. Bonds7

About [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 2-(4-chlorophenoxy)propanoate

[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 2-(4-chlorophenoxy)propanoate (PubChem CID 5078635) has the molecular formula C25H19ClO7 and a molecular weight of 466.87 g/mol. Its IUPAC name is [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 2-(4-chlorophenoxy)propanoate.

Molecular Properties

Compound Name[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 2-(4-chlorophenoxy)propanoate
PubChem CID5078635
Molecular FormulaC25H19ClO7
Molecular Weight466.87 g/mol
Exact Mass466.08
IUPAC Name[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 2-(4-chlorophenoxy)propanoate
SMILESCOc1ccc(Oc2coc3cc(OC(=O)C(C)Oc4ccc(Cl)cc4)ccc3c2=O)cc1
InChIInChI=1S/C25H19ClO7/c1-15(31-18-5-3-16(26)4-6-18)25(28)33-20-11-12-21-22(13-20)30-14-23(24(21)27)32-19-9-7-17(29-2)8-10-19/h3-15H,1-2H3
InChIKeyHGQXORLDQRXYNU-UHFFFAOYSA-N
XLogP5.62
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.87
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 1182863
ethyl (2R)-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 1184521
[3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(4-chlorophenoxy)propanoate
CID 4066518
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
(4-oxo-3-phenoxychromen-7-yl) 2-aminopropanoate
CID 21204069
2-(4-oxo-3-phenoxychromen-7-yl)oxypropanoic acid
CID 21180140
methyl 2-[3-(2-methoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 3725199
ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate
CID 2026580
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3,3-dimethylbutanoate
CID 2791400
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] 2-methylpropanoate
CID 1181157
ethyl 2-(3-naphthalen-2-yloxy-4-oxochromen-7-yl)oxypropanoate
CID 2790491

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 2-(4-chlorophenoxy)propanoate?
The IUPAC name of [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 2-(4-chlorophenoxy)propanoate (CID 5078635) is [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 2-(4-chlorophenoxy)propanoate.
What is the SMILES notation for [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 2-(4-chlorophenoxy)propanoate?
The canonical SMILES for [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 2-(4-chlorophenoxy)propanoate is COc1ccc(Oc2coc3cc(OC(=O)C(C)Oc4ccc(Cl)cc4)ccc3c2=O)cc1.
What is the InChIKey of [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 2-(4-chlorophenoxy)propanoate?
The InChIKey is HGQXORLDQRXYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClO7/c1-15(31-18-5-3-16(26)4-6-18)25(28)33-20-11-12-21-22(13-20)30-14-23(24(21)27)32-19-9-7-17(29-2)8-10-19/h3-15H,1-2H3.
What are the key properties of [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 2-(4-chlorophenoxy)propanoate?
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 2-(4-chlorophenoxy)propanoate has a molecular weight of 466.87 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 2-(4-chlorophenoxy)propanoate is sourced from PubChem (CID 5078635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).