ethyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate

C24H25NO7 — CID 164617508

IUPACethyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIInChI=1S/C24H25NO7/c1-2-31-24(30)15-7-9-25(10-8-15)13-17-18(27)11-19(28)22-20(29)12-21(32-23(17)22)14-3-5-16(26)6-4-14/h3-6,11-12,15,26-28H,2,7-10,13H2,1H3
InChIKeyKHTYUQMITQHDQX-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.35
Rot. Bonds5

About ethyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate (PubChem CID 164617508) has the molecular formula C24H25NO7 and a molecular weight of 439.46 g/mol. Its IUPAC name is ethyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate
PubChem CID164617508
Molecular FormulaC24H25NO7
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Nameethyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIInChI=1S/C24H25NO7/c1-2-31-24(30)15-7-9-25(10-8-15)13-17-18(27)11-19(28)22-20(29)12-21(32-23(17)22)14-3-5-16(26)6-4-14/h3-6,11-12,15,26-28H,2,7-10,13H2,1H3
InChIKeyKHTYUQMITQHDQX-UHFFFAOYSA-N
XLogP3.35
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate (CID 164617508) is ethyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1.
What is the InChIKey of ethyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate?
The InChIKey is KHTYUQMITQHDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO7/c1-2-31-24(30)15-7-9-25(10-8-15)13-17-18(27)11-19(28)22-20(29)12-21(32-23(17)22)14-3-5-16(26)6-4-14/h3-6,11-12,15,26-28H,2,7-10,13H2,1H3.
What are the key properties of ethyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate has a molecular weight of 439.46 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 164617508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).