ethyl 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylate

C27H29N3O4 — CID 71767561

IUPACethyl 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1coc2c1c(C(c1ccncc1)N1CCN(CC)CC1)c(O)c1ccccc12
InChIInChI=1S/C27H29N3O4/c1-3-29-13-15-30(16-14-29)24(18-9-11-28-12-10-18)23-22-21(27(32)33-4-2)17-34-26(22)20-8-6-5-7-19(20)25(23)31/h5-12,17,24,31H,3-4,13-16H2,1-2H3
InChIKeyKQFXGBXYQNOJGV-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.59
Rot. Bonds6

About ethyl 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylate

ethyl 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylate (PubChem CID 71767561) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is ethyl 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylate
PubChem CID71767561
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Nameethyl 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1coc2c1c(C(c1ccncc1)N1CCN(CC)CC1)c(O)c1ccccc12
InChIInChI=1S/C27H29N3O4/c1-3-29-13-15-30(16-14-29)24(18-9-11-28-12-10-18)23-22-21(27(32)33-4-2)17-34-26(22)20-8-6-5-7-19(20)25(23)31/h5-12,17,24,31H,3-4,13-16H2,1-2H3
InChIKeyKQFXGBXYQNOJGV-UHFFFAOYSA-N
XLogP4.59
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of ethyl 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylate (CID 71767561) is ethyl 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylate is CCOC(=O)c1coc2c1c(C(c1ccncc1)N1CCN(CC)CC1)c(O)c1ccccc12.
What is the InChIKey of ethyl 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylate?
The InChIKey is KQFXGBXYQNOJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-3-29-13-15-30(16-14-29)24(18-9-11-28-12-10-18)23-22-21(27(32)33-4-2)17-34-26(22)20-8-6-5-7-19(20)25(23)31/h5-12,17,24,31H,3-4,13-16H2,1-2H3.
What are the key properties of ethyl 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylate?
ethyl 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 71767561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).