[4-(6-acetyloxy-5,7-dihydroxy-4-oxochromen-2-yl)phenyl] morpholine-4-carboxylate

C22H19NO9 — CID 71483702

IUPAC[4-(6-acetyloxy-5,7-dihydroxy-4-oxochromen-2-yl)phenyl] morpholine-4-carboxylate
SMILESCC(=O)Oc1c(O)cc2oc(-c3ccc(OC(=O)N4CCOCC4)cc3)cc(=O)c2c1O
InChIInChI=1S/C22H19NO9/c1-12(24)30-21-16(26)11-18-19(20(21)27)15(25)10-17(32-18)13-2-4-14(5-3-13)31-22(28)23-6-8-29-9-7-23/h2-5,10-11,26-27H,6-9H2,1H3
InChIKeyAQHRHPFPRYEFNK-UHFFFAOYSA-N
MW441.39 g/mol
LogP2.63
Rot. Bonds3

About [4-(6-acetyloxy-5,7-dihydroxy-4-oxochromen-2-yl)phenyl] morpholine-4-carboxylate

[4-(6-acetyloxy-5,7-dihydroxy-4-oxochromen-2-yl)phenyl] morpholine-4-carboxylate (PubChem CID 71483702) has the molecular formula C22H19NO9 and a molecular weight of 441.39 g/mol. Its IUPAC name is [4-(6-acetyloxy-5,7-dihydroxy-4-oxochromen-2-yl)phenyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[4-(6-acetyloxy-5,7-dihydroxy-4-oxochromen-2-yl)phenyl] morpholine-4-carboxylate
PubChem CID71483702
Molecular FormulaC22H19NO9
Molecular Weight441.39 g/mol
Exact Mass441.11
IUPAC Name[4-(6-acetyloxy-5,7-dihydroxy-4-oxochromen-2-yl)phenyl] morpholine-4-carboxylate
SMILESCC(=O)Oc1c(O)cc2oc(-c3ccc(OC(=O)N4CCOCC4)cc3)cc(=O)c2c1O
InChIInChI=1S/C22H19NO9/c1-12(24)30-21-16(26)11-18-19(20(21)27)15(25)10-17(32-18)13-2-4-14(5-3-13)31-22(28)23-6-8-29-9-7-23/h2-5,10-11,26-27H,6-9H2,1H3
InChIKeyAQHRHPFPRYEFNK-UHFFFAOYSA-N
XLogP2.63
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] piperidine-1-carboxylate
CID 71483998
[4-(5,6,7-trihydroxy-4-oxochromen-2-yl)phenyl] 4-methylpiperazine-1-carboxylate
CID 122196268
[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N,N-diethylcarbamate
CID 71483946
[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N-ethyl-N-methylcarbamate
CID 71483995
[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 24993131
6-acetyl-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
CID 162875618
[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl] 4-benzylpiperazine-1-carboxylate
CID 118728182
[6-acetyl-5-acetyloxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 165344781
5,7-dihydroxy-6-methoxy-2-(4-methylsulfonylphenyl)chromen-4-one
CID 57405632
(2-oxochromen-7-yl) morpholine-4-carboxylate
CID 847634
ethane;6-ethoxy-5,7-dihydroxy-2-phenylchromen-4-one
CID 145053465
[4-(5-hydroxy-4-oxo-7-propanoyloxychromen-2-yl)phenyl] propanoate
CID 146662894

Frequently Asked Questions

What is the IUPAC name of [4-(6-acetyloxy-5,7-dihydroxy-4-oxochromen-2-yl)phenyl] morpholine-4-carboxylate?
The IUPAC name of [4-(6-acetyloxy-5,7-dihydroxy-4-oxochromen-2-yl)phenyl] morpholine-4-carboxylate (CID 71483702) is [4-(6-acetyloxy-5,7-dihydroxy-4-oxochromen-2-yl)phenyl] morpholine-4-carboxylate.
What is the SMILES notation for [4-(6-acetyloxy-5,7-dihydroxy-4-oxochromen-2-yl)phenyl] morpholine-4-carboxylate?
The canonical SMILES for [4-(6-acetyloxy-5,7-dihydroxy-4-oxochromen-2-yl)phenyl] morpholine-4-carboxylate is CC(=O)Oc1c(O)cc2oc(-c3ccc(OC(=O)N4CCOCC4)cc3)cc(=O)c2c1O.
What is the InChIKey of [4-(6-acetyloxy-5,7-dihydroxy-4-oxochromen-2-yl)phenyl] morpholine-4-carboxylate?
The InChIKey is AQHRHPFPRYEFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO9/c1-12(24)30-21-16(26)11-18-19(20(21)27)15(25)10-17(32-18)13-2-4-14(5-3-13)31-22(28)23-6-8-29-9-7-23/h2-5,10-11,26-27H,6-9H2,1H3.
What are the key properties of [4-(6-acetyloxy-5,7-dihydroxy-4-oxochromen-2-yl)phenyl] morpholine-4-carboxylate?
[4-(6-acetyloxy-5,7-dihydroxy-4-oxochromen-2-yl)phenyl] morpholine-4-carboxylate has a molecular weight of 441.39 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-acetyloxy-5,7-dihydroxy-4-oxochromen-2-yl)phenyl] morpholine-4-carboxylate is sourced from PubChem (CID 71483702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).