ethyl [3-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-[1]benzofuro[3,2-b]pyrrol-2-yl] carbonate

C28H25NO6 — CID 57241326

IUPACethyl [3-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-[1]benzofuro[3,2-b]pyrrol-2-yl] carbonate
SMILESCCOC(=O)Oc1c(-c2ccc(OC)cc2)c2oc3ccccc3c2n1Cc1ccccc1OC
InChIInChI=1S/C28H25NO6/c1-4-33-28(30)35-27-24(18-13-15-20(31-2)16-14-18)26-25(21-10-6-8-12-23(21)34-26)29(27)17-19-9-5-7-11-22(19)32-3/h5-16H,4,17H2,1-3H3
InChIKeyNXYUWHCKEAQFKX-UHFFFAOYSA-N
MW471.51 g/mol
LogP6.66
Rot. Bonds7

About ethyl [3-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-[1]benzofuro[3,2-b]pyrrol-2-yl] carbonate

ethyl [3-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-[1]benzofuro[3,2-b]pyrrol-2-yl] carbonate (PubChem CID 57241326) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is ethyl [3-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-[1]benzofuro[3,2-b]pyrrol-2-yl] carbonate.

Molecular Properties

Compound Nameethyl [3-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-[1]benzofuro[3,2-b]pyrrol-2-yl] carbonate
PubChem CID57241326
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Nameethyl [3-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-[1]benzofuro[3,2-b]pyrrol-2-yl] carbonate
SMILESCCOC(=O)Oc1c(-c2ccc(OC)cc2)c2oc3ccccc3c2n1Cc1ccccc1OC
InChIInChI=1S/C28H25NO6/c1-4-33-28(30)35-27-24(18-13-15-20(31-2)16-14-18)26-25(21-10-6-8-12-23(21)34-26)29(27)17-19-9-5-7-11-22(19)32-3/h5-16H,4,17H2,1-3H3
InChIKeyNXYUWHCKEAQFKX-UHFFFAOYSA-N
XLogP6.66
TPSA72.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl [3-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-[1]benzofuro[3,2-b]pyrrol-2-yl] carbonate?
The IUPAC name of ethyl [3-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-[1]benzofuro[3,2-b]pyrrol-2-yl] carbonate (CID 57241326) is ethyl [3-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-[1]benzofuro[3,2-b]pyrrol-2-yl] carbonate.
What is the SMILES notation for ethyl [3-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-[1]benzofuro[3,2-b]pyrrol-2-yl] carbonate?
The canonical SMILES for ethyl [3-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-[1]benzofuro[3,2-b]pyrrol-2-yl] carbonate is CCOC(=O)Oc1c(-c2ccc(OC)cc2)c2oc3ccccc3c2n1Cc1ccccc1OC.
What is the InChIKey of ethyl [3-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-[1]benzofuro[3,2-b]pyrrol-2-yl] carbonate?
The InChIKey is NXYUWHCKEAQFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO6/c1-4-33-28(30)35-27-24(18-13-15-20(31-2)16-14-18)26-25(21-10-6-8-12-23(21)34-26)29(27)17-19-9-5-7-11-22(19)32-3/h5-16H,4,17H2,1-3H3.
What are the key properties of ethyl [3-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-[1]benzofuro[3,2-b]pyrrol-2-yl] carbonate?
ethyl [3-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-[1]benzofuro[3,2-b]pyrrol-2-yl] carbonate has a molecular weight of 471.51 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [3-(4-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-[1]benzofuro[3,2-b]pyrrol-2-yl] carbonate is sourced from PubChem (CID 57241326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).