[4-(5,7-dihydroxy-4-oxochromen-3-yl)phenyl] 4-benzylpiperazine-1-carboxylate

C27H24N2O6 — CID 71664471

IUPAC[4-(5,7-dihydroxy-4-oxochromen-3-yl)phenyl] 4-benzylpiperazine-1-carboxylate
SMILESO=C(Oc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H24N2O6/c30-20-14-23(31)25-24(15-20)34-17-22(26(25)32)19-6-8-21(9-7-19)35-27(33)29-12-10-28(11-13-29)16-18-4-2-1-3-5-18/h1-9,14-15,17,30-31H,10-13,16H2
InChIKeyGQOALCRULDRWOC-UHFFFAOYSA-N
MW472.50 g/mol
LogP4.19
Rot. Bonds4

About [4-(5,7-dihydroxy-4-oxochromen-3-yl)phenyl] 4-benzylpiperazine-1-carboxylate

[4-(5,7-dihydroxy-4-oxochromen-3-yl)phenyl] 4-benzylpiperazine-1-carboxylate (PubChem CID 71664471) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is [4-(5,7-dihydroxy-4-oxochromen-3-yl)phenyl] 4-benzylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[4-(5,7-dihydroxy-4-oxochromen-3-yl)phenyl] 4-benzylpiperazine-1-carboxylate
PubChem CID71664471
Molecular FormulaC27H24N2O6
Molecular Weight472.50 g/mol
Exact Mass472.16
IUPAC Name[4-(5,7-dihydroxy-4-oxochromen-3-yl)phenyl] 4-benzylpiperazine-1-carboxylate
SMILESO=C(Oc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H24N2O6/c30-20-14-23(31)25-24(15-20)34-17-22(26(25)32)19-6-8-21(9-7-19)35-27(33)29-12-10-28(11-13-29)16-18-4-2-1-3-5-18/h1-9,14-15,17,30-31H,10-13,16H2
InChIKeyGQOALCRULDRWOC-UHFFFAOYSA-N
XLogP4.19
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-[4-(4-benzylpiperazin-1-yl)butoxy]-3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-5-hydroxychromen-4-one
CID 162676067
[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-benzylpiperidine-1-carboxylate
CID 71664265
3-[4-[4-(4-benzylpiperazin-1-yl)butoxy]phenyl]-7-hydroxychromen-4-one
CID 54759747
3-(4-chlorophenyl)-5,7-dihydroxychromen-4-one
CID 5398360
CID 66722646
CID 66722646
5-hydroxy-3-(4-methoxyphenyl)-7-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]chromen-4-one
CID 163355414
[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl] 4-benzylpiperazine-1-carboxylate
CID 118728182
5-hydroxy-7-(4-oxo-4-piperazin-1-ylbutoxy)-3-phenylchromen-4-one
CID 10949584
(5-hydroxy-4-oxo-3-phenylchromen-7-yl) 2,2-dimethylpropanoate
CID 12017762
(2R,3R,4R,5S,6R)-6-[4-(5,7-dihydroxy-4-oxochromen-3-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124934066
5-hydroxy-7-(2-hydroxy-3-piperidin-1-ylpropoxy)-3-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]chromen-4-one
CID 141259926
[4-[(E)-2-[3,5-bis[(4-benzyl-1,4-diazepane-1-carbonyl)oxy]phenyl]ethenyl]phenyl] 4-benzyl-1,4-diazepane-1-carboxylate
CID 71599464

Frequently Asked Questions

What is the IUPAC name of [4-(5,7-dihydroxy-4-oxochromen-3-yl)phenyl] 4-benzylpiperazine-1-carboxylate?
The IUPAC name of [4-(5,7-dihydroxy-4-oxochromen-3-yl)phenyl] 4-benzylpiperazine-1-carboxylate (CID 71664471) is [4-(5,7-dihydroxy-4-oxochromen-3-yl)phenyl] 4-benzylpiperazine-1-carboxylate.
What is the SMILES notation for [4-(5,7-dihydroxy-4-oxochromen-3-yl)phenyl] 4-benzylpiperazine-1-carboxylate?
The canonical SMILES for [4-(5,7-dihydroxy-4-oxochromen-3-yl)phenyl] 4-benzylpiperazine-1-carboxylate is O=C(Oc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [4-(5,7-dihydroxy-4-oxochromen-3-yl)phenyl] 4-benzylpiperazine-1-carboxylate?
The InChIKey is GQOALCRULDRWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6/c30-20-14-23(31)25-24(15-20)34-17-22(26(25)32)19-6-8-21(9-7-19)35-27(33)29-12-10-28(11-13-29)16-18-4-2-1-3-5-18/h1-9,14-15,17,30-31H,10-13,16H2.
What are the key properties of [4-(5,7-dihydroxy-4-oxochromen-3-yl)phenyl] 4-benzylpiperazine-1-carboxylate?
[4-(5,7-dihydroxy-4-oxochromen-3-yl)phenyl] 4-benzylpiperazine-1-carboxylate has a molecular weight of 472.50 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,7-dihydroxy-4-oxochromen-3-yl)phenyl] 4-benzylpiperazine-1-carboxylate is sourced from PubChem (CID 71664471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).