[4-(5-hydroxy-4-oxo-7-propanoyloxychromen-2-yl)phenyl] propanoate

C21H18O7 — CID 146662894

IUPAC[4-(5-hydroxy-4-oxo-7-propanoyloxychromen-2-yl)phenyl] propanoate
SMILESCCC(=O)Oc1ccc(-c2cc(=O)c3c(O)cc(OC(=O)CC)cc3o2)cc1
InChIInChI=1S/C21H18O7/c1-3-19(24)26-13-7-5-12(6-8-13)17-11-16(23)21-15(22)9-14(10-18(21)28-17)27-20(25)4-2/h5-11,22H,3-4H2,1-2H3
InChIKeyFQRHOKWYFYEYEU-UHFFFAOYSA-N
MW382.37 g/mol
LogP3.80
Rot. Bonds5

About [4-(5-hydroxy-4-oxo-7-propanoyloxychromen-2-yl)phenyl] propanoate

[4-(5-hydroxy-4-oxo-7-propanoyloxychromen-2-yl)phenyl] propanoate (PubChem CID 146662894) has the molecular formula C21H18O7 and a molecular weight of 382.37 g/mol. Its IUPAC name is [4-(5-hydroxy-4-oxo-7-propanoyloxychromen-2-yl)phenyl] propanoate.

Molecular Properties

Compound Name[4-(5-hydroxy-4-oxo-7-propanoyloxychromen-2-yl)phenyl] propanoate
PubChem CID146662894
Molecular FormulaC21H18O7
Molecular Weight382.37 g/mol
Exact Mass382.11
IUPAC Name[4-(5-hydroxy-4-oxo-7-propanoyloxychromen-2-yl)phenyl] propanoate
SMILESCCC(=O)Oc1ccc(-c2cc(=O)c3c(O)cc(OC(=O)CC)cc3o2)cc1
InChIInChI=1S/C21H18O7/c1-3-19(24)26-13-7-5-12(6-8-13)17-11-16(23)21-15(22)9-14(10-18(21)28-17)27-20(25)4-2/h5-11,22H,3-4H2,1-2H3
InChIKeyFQRHOKWYFYEYEU-UHFFFAOYSA-N
XLogP3.80
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 24993131
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 5281617
7-hexoxy-2-(4-hexoxyphenyl)-5-hydroxychromen-4-one
CID 132568297
5-hydroxy-7-(3-methylbut-2-enoxy)-2-[4-(3-methylbut-2-enoxy)phenyl]chromen-4-one
CID 131859007
[4-(4-oxo-6-propanoyloxychromen-2-yl)phenyl] 2-methylprop-2-enoate
CID 134268464
5,7-dihydroxy-2-(4-methylphenyl)chromen-4-one;ethane
CID 90949026
[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N,N-diethylcarbamate
CID 71483946
7-chloro-5-hydroxy-2-[4-(2-methylpropoxy)phenyl]chromen-4-one
CID 177372719
5-hydroxy-7-(2-hydroxyethoxy)-2-phenylchromen-4-one
CID 15896568
[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N-ethyl-N-methylcarbamate
CID 71483995
5-hydroxy-7-[2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]ethoxy]-2-[4-[2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]ethoxy]phenyl]chromen-4-one
CID 86582075
5,7-diethoxy-2-(4-ethoxyphenyl)chromen-4-one
CID 174788047

Frequently Asked Questions

What is the IUPAC name of [4-(5-hydroxy-4-oxo-7-propanoyloxychromen-2-yl)phenyl] propanoate?
The IUPAC name of [4-(5-hydroxy-4-oxo-7-propanoyloxychromen-2-yl)phenyl] propanoate (CID 146662894) is [4-(5-hydroxy-4-oxo-7-propanoyloxychromen-2-yl)phenyl] propanoate.
What is the SMILES notation for [4-(5-hydroxy-4-oxo-7-propanoyloxychromen-2-yl)phenyl] propanoate?
The canonical SMILES for [4-(5-hydroxy-4-oxo-7-propanoyloxychromen-2-yl)phenyl] propanoate is CCC(=O)Oc1ccc(-c2cc(=O)c3c(O)cc(OC(=O)CC)cc3o2)cc1.
What is the InChIKey of [4-(5-hydroxy-4-oxo-7-propanoyloxychromen-2-yl)phenyl] propanoate?
The InChIKey is FQRHOKWYFYEYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O7/c1-3-19(24)26-13-7-5-12(6-8-13)17-11-16(23)21-15(22)9-14(10-18(21)28-17)27-20(25)4-2/h5-11,22H,3-4H2,1-2H3.
What are the key properties of [4-(5-hydroxy-4-oxo-7-propanoyloxychromen-2-yl)phenyl] propanoate?
[4-(5-hydroxy-4-oxo-7-propanoyloxychromen-2-yl)phenyl] propanoate has a molecular weight of 382.37 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-hydroxy-4-oxo-7-propanoyloxychromen-2-yl)phenyl] propanoate is sourced from PubChem (CID 146662894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).