ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]benzo[g][1]benzofuran-3-carboxylate

C28H29NO4 — CID 4581768

IUPACethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(C(c1ccc(C)cc1)N1CCCC1)c(O)c1ccccc12
InChIInChI=1S/C28H29NO4/c1-4-32-28(31)22-18(3)33-27-21-10-6-5-9-20(21)26(30)24(23(22)27)25(29-15-7-8-16-29)19-13-11-17(2)12-14-19/h5-6,9-14,25,30H,4,7-8,15-16H2,1-3H3
InChIKeyMFGPNBZKRBMEIK-UHFFFAOYSA-N
MW443.54 g/mol
LogP6.27
Rot. Bonds5

About ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]benzo[g][1]benzofuran-3-carboxylate

ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]benzo[g][1]benzofuran-3-carboxylate (PubChem CID 4581768) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]benzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
PubChem CID4581768
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Nameethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(C(c1ccc(C)cc1)N1CCCC1)c(O)c1ccccc12
InChIInChI=1S/C28H29NO4/c1-4-32-28(31)22-18(3)33-27-21-10-6-5-9-20(21)26(30)24(23(22)27)25(29-15-7-8-16-29)19-13-11-17(2)12-14-19/h5-6,9-14,25,30H,4,7-8,15-16H2,1-3H3
InChIKeyMFGPNBZKRBMEIK-UHFFFAOYSA-N
XLogP6.27
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-hydroxy-2-methyl-4-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]benzo[g][1]benzofuran-3-carboxylate (CID 4581768) is ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]benzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]benzo[g][1]benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c1c(C(c1ccc(C)cc1)N1CCCC1)c(O)c1ccccc12.
What is the InChIKey of ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
The InChIKey is MFGPNBZKRBMEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-4-32-28(31)22-18(3)33-27-21-10-6-5-9-20(21)26(30)24(23(22)27)25(29-15-7-8-16-29)19-13-11-17(2)12-14-19/h5-6,9-14,25,30H,4,7-8,15-16H2,1-3H3.
What are the key properties of ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]benzo[g][1]benzofuran-3-carboxylate?
ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]benzo[g][1]benzofuran-3-carboxylate has a molecular weight of 443.54 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]benzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 4581768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).