[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] piperidine-1-carboxylate

C22H21NO7 — CID 71483998

IUPAC[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] piperidine-1-carboxylate
SMILESCOc1c(O)cc2oc(-c3ccc(OC(=O)N4CCCCC4)cc3)cc(=O)c2c1O
InChIInChI=1S/C22H21NO7/c1-28-21-16(25)12-18-19(20(21)26)15(24)11-17(30-18)13-5-7-14(8-6-13)29-22(27)23-9-3-2-4-10-23/h5-8,11-12,25-26H,2-4,9-10H2,1H3
InChIKeyAPXXMUDHCVKLAM-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.86
Rot. Bonds3

About [4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] piperidine-1-carboxylate

[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] piperidine-1-carboxylate (PubChem CID 71483998) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is [4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] piperidine-1-carboxylate
PubChem CID71483998
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Name[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] piperidine-1-carboxylate
SMILESCOc1c(O)cc2oc(-c3ccc(OC(=O)N4CCCCC4)cc3)cc(=O)c2c1O
InChIInChI=1S/C22H21NO7/c1-28-21-16(25)12-18-19(20(21)26)15(24)11-17(30-18)13-5-7-14(8-6-13)29-22(27)23-9-3-2-4-10-23/h5-8,11-12,25-26H,2-4,9-10H2,1H3
InChIKeyAPXXMUDHCVKLAM-UHFFFAOYSA-N
XLogP3.86
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(6-acetyloxy-5,7-dihydroxy-4-oxochromen-2-yl)phenyl] morpholine-4-carboxylate
CID 71483702
[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
5,7-dihydroxy-6-methoxy-2-(4-methylsulfonylphenyl)chromen-4-one
CID 57405632
[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl] 4-benzylpiperazine-1-carboxylate
CID 118728182
6-acetyl-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
CID 162875618
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 68743449
5-hydroxy-6,7-dimethoxy-2-(4-phenylphenyl)chromen-4-one
CID 127039057
2-(4-fluorophenyl)-5-hydroxy-6,7-dimethoxychromen-4-one
CID 57405805
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
[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 24993131

Frequently Asked Questions

What is the IUPAC name of [4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] piperidine-1-carboxylate?
The IUPAC name of [4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] piperidine-1-carboxylate (CID 71483998) is [4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] piperidine-1-carboxylate.
What is the SMILES notation for [4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] piperidine-1-carboxylate?
The canonical SMILES for [4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] piperidine-1-carboxylate is COc1c(O)cc2oc(-c3ccc(OC(=O)N4CCCCC4)cc3)cc(=O)c2c1O.
What is the InChIKey of [4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] piperidine-1-carboxylate?
The InChIKey is APXXMUDHCVKLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7/c1-28-21-16(25)12-18-19(20(21)26)15(24)11-17(30-18)13-5-7-14(8-6-13)29-22(27)23-9-3-2-4-10-23/h5-8,11-12,25-26H,2-4,9-10H2,1H3.
What are the key properties of [4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] piperidine-1-carboxylate?
[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] piperidine-1-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 3.86, 3 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] piperidine-1-carboxylate is sourced from PubChem (CID 71483998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).