(5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl) pentanoate

C21H20O6 — CID 58966182

IUPAC(5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl) pentanoate
SMILESCCCCC(=O)Oc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC
InChIInChI=1S/C21H20O6/c1-3-4-10-18(23)27-17-12-16-19(20(24)21(17)25-2)14(22)11-15(26-16)13-8-6-5-7-9-13/h5-9,11-12,24H,3-4,10H2,1-2H3
InChIKeyJNKUUXKULQADTA-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.27
Rot. Bonds6

About (5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl) pentanoate

(5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl) pentanoate (PubChem CID 58966182) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is (5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl) pentanoate.

Molecular Properties

Compound Name(5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl) pentanoate
PubChem CID58966182
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name(5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl) pentanoate
SMILESCCCCC(=O)Oc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC
InChIInChI=1S/C21H20O6/c1-3-4-10-18(23)27-17-12-16-19(20(24)21(17)25-2)14(22)11-15(26-16)13-8-6-5-7-9-13/h5-9,11-12,24H,3-4,10H2,1-2H3
InChIKeyJNKUUXKULQADTA-UHFFFAOYSA-N
XLogP4.27
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-6,7-dimethoxy-2-(4-phenylphenyl)chromen-4-one
CID 127039057
(7-hydroxy-4-oxo-2-phenylchromen-5-yl) hexanoate
CID 11035561
6-ethoxy-5-hydroxy-7-methoxy-2-phenylchromen-4-one
CID 11209160
methyl 2-(5-hydroxy-7-methoxy-4-oxo-2-phenylchromen-6-yl)oxyacetate
CID 141463684
5-hydroxy-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-2-phenylchromen-4-one
CID 57398925
7-[3-(dimethylamino)propoxy]-5-hydroxy-2-phenylchromen-4-one;(5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl) 4-methylbenzoate;(5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl) pentanoate;5-hydroxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-2-phenylchromen-4-one;5-hydroxy-7-(3-morpholin-4-ylpropoxy)-2-phenylchromen-4-one;5-hydroxy-2-phenyl-7-(3-piperidin-1-ylpropoxy)chromen-4-one
CID 160908863
ethane;6-ethoxy-5,7-dihydroxy-2-phenylchromen-4-one
CID 145053465
2-(4-fluorophenyl)-5-hydroxy-6,7-dimethoxychromen-4-one
CID 57405805
[5,6-bis(diethylcarbamoyloxy)-4-oxo-2-phenylchromen-7-yl] N,N-diethylcarbamate
CID 175640007
5,6-dihydroxy-2-phenyl-7-phenylmethoxychromen-4-one
CID 15108702
5-hydroxy-6,7-dimethoxy-2-[3-(4-methylpiperazine-1-carbonyl)phenyl]chromen-4-one
CID 142727332
(5-hydroxy-6-methyl-4-oxo-2-phenylchromen-7-yl) 4-methylbenzoate
CID 58178607

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl) pentanoate?
The IUPAC name of (5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl) pentanoate (CID 58966182) is (5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl) pentanoate.
What is the SMILES notation for (5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl) pentanoate?
The canonical SMILES for (5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl) pentanoate is CCCCC(=O)Oc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC.
What is the InChIKey of (5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl) pentanoate?
The InChIKey is JNKUUXKULQADTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-3-4-10-18(23)27-17-12-16-19(20(24)21(17)25-2)14(22)11-15(26-16)13-8-6-5-7-9-13/h5-9,11-12,24H,3-4,10H2,1-2H3.
What are the key properties of (5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl) pentanoate?
(5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl) pentanoate has a molecular weight of 368.39 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-6-methoxy-4-oxo-2-phenylchromen-7-yl) pentanoate is sourced from PubChem (CID 58966182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).