propyl 4-[7-(2-methylpropanoyloxy)-4-oxochromen-3-yl]oxybenzoate

C23H22O7 — CID 2011635

IUPACpropyl 4-[7-(2-methylpropanoyloxy)-4-oxochromen-3-yl]oxybenzoate
SMILESCCCOC(=O)c1ccc(Oc2coc3cc(OC(=O)C(C)C)ccc3c2=O)cc1
InChIInChI=1S/C23H22O7/c1-4-11-27-23(26)15-5-7-16(8-6-15)29-20-13-28-19-12-17(30-22(25)14(2)3)9-10-18(19)21(20)24/h5-10,12-14H,4,11H2,1-3H3
InChIKeyGIUNHXFLMYUGJO-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.71
Rot. Bonds7

About propyl 4-[7-(2-methylpropanoyloxy)-4-oxochromen-3-yl]oxybenzoate

propyl 4-[7-(2-methylpropanoyloxy)-4-oxochromen-3-yl]oxybenzoate (PubChem CID 2011635) has the molecular formula C23H22O7 and a molecular weight of 410.42 g/mol. Its IUPAC name is propyl 4-[7-(2-methylpropanoyloxy)-4-oxochromen-3-yl]oxybenzoate.

Molecular Properties

Compound Namepropyl 4-[7-(2-methylpropanoyloxy)-4-oxochromen-3-yl]oxybenzoate
PubChem CID2011635
Molecular FormulaC23H22O7
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Namepropyl 4-[7-(2-methylpropanoyloxy)-4-oxochromen-3-yl]oxybenzoate
SMILESCCCOC(=O)c1ccc(Oc2coc3cc(OC(=O)C(C)C)ccc3c2=O)cc1
InChIInChI=1S/C23H22O7/c1-4-11-27-23(26)15-5-7-16(8-6-15)29-20-13-28-19-12-17(30-22(25)14(2)3)9-10-18(19)21(20)24/h5-10,12-14H,4,11H2,1-3H3
InChIKeyGIUNHXFLMYUGJO-UHFFFAOYSA-N
XLogP4.71
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[7-(2-methylpropanoyloxy)-4-oxochromen-3-yl]oxybenzoate?
The IUPAC name of propyl 4-[7-(2-methylpropanoyloxy)-4-oxochromen-3-yl]oxybenzoate (CID 2011635) is propyl 4-[7-(2-methylpropanoyloxy)-4-oxochromen-3-yl]oxybenzoate.
What is the SMILES notation for propyl 4-[7-(2-methylpropanoyloxy)-4-oxochromen-3-yl]oxybenzoate?
The canonical SMILES for propyl 4-[7-(2-methylpropanoyloxy)-4-oxochromen-3-yl]oxybenzoate is CCCOC(=O)c1ccc(Oc2coc3cc(OC(=O)C(C)C)ccc3c2=O)cc1.
What is the InChIKey of propyl 4-[7-(2-methylpropanoyloxy)-4-oxochromen-3-yl]oxybenzoate?
The InChIKey is GIUNHXFLMYUGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O7/c1-4-11-27-23(26)15-5-7-16(8-6-15)29-20-13-28-19-12-17(30-22(25)14(2)3)9-10-18(19)21(20)24/h5-10,12-14H,4,11H2,1-3H3.
What are the key properties of propyl 4-[7-(2-methylpropanoyloxy)-4-oxochromen-3-yl]oxybenzoate?
propyl 4-[7-(2-methylpropanoyloxy)-4-oxochromen-3-yl]oxybenzoate has a molecular weight of 410.42 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[7-(2-methylpropanoyloxy)-4-oxochromen-3-yl]oxybenzoate is sourced from PubChem (CID 2011635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).