[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N,N-diethylcarbamate

C21H21NO7 — CID 71483946

IUPAC[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1
InChIInChI=1S/C21H21NO7/c1-4-22(5-2)21(26)28-13-8-6-12(7-9-13)16-10-14(23)18-17(29-16)11-15(24)20(27-3)19(18)25/h6-11,24-25H,4-5H2,1-3H3
InChIKeyPUVVIYYHWWACEH-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.72
Rot. Bonds5

About [4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N,N-diethylcarbamate

[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N,N-diethylcarbamate (PubChem CID 71483946) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is [4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N,N-diethylcarbamate
PubChem CID71483946
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1
InChIInChI=1S/C21H21NO7/c1-4-22(5-2)21(26)28-13-8-6-12(7-9-13)16-10-14(23)18-17(29-16)11-15(24)20(27-3)19(18)25/h6-11,24-25H,4-5H2,1-3H3
InChIKeyPUVVIYYHWWACEH-UHFFFAOYSA-N
XLogP3.72
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N-ethyl-N-methylcarbamate
CID 71483995
[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] piperidine-1-carboxylate
CID 71483998
5,7-dihydroxy-6-methoxy-2-(4-methylsulfonylphenyl)chromen-4-one
CID 57405632
6-acetyl-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
CID 162875618
[5,6-bis(diethylcarbamoyloxy)-4-oxo-2-phenylchromen-7-yl] N,N-diethylcarbamate
CID 175640007
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 68743449
5,7-dihydroxy-6-methoxy-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 163025590
[4-(5-hydroxy-4-oxo-7-propanoyloxychromen-2-yl)phenyl] propanoate
CID 146662894
[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 24993131
ethane;6-ethoxy-5,7-dihydroxy-2-phenylchromen-4-one
CID 145053465
[4-(6-acetyloxy-5,7-dihydroxy-4-oxochromen-2-yl)phenyl] morpholine-4-carboxylate
CID 71483702
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 5281617

Frequently Asked Questions

What is the IUPAC name of [4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N,N-diethylcarbamate?
The IUPAC name of [4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N,N-diethylcarbamate (CID 71483946) is [4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N,N-diethylcarbamate.
What is the SMILES notation for [4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N,N-diethylcarbamate?
The canonical SMILES for [4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1.
What is the InChIKey of [4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N,N-diethylcarbamate?
The InChIKey is PUVVIYYHWWACEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7/c1-4-22(5-2)21(26)28-13-8-6-12(7-9-13)16-10-14(23)18-17(29-16)11-15(24)20(27-3)19(18)25/h6-11,24-25H,4-5H2,1-3H3.
What are the key properties of [4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N,N-diethylcarbamate?
[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N,N-diethylcarbamate has a molecular weight of 399.40 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N,N-diethylcarbamate is sourced from PubChem (CID 71483946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).