2-(1,3-dihydro-2-benzofuran-5-yl)-1-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethanone;1-methyl-5-[2-oxo-2-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethyl]pyridin-2-one

C50H41N3O6 — CID 163722718

IUPAC2-(1,3-dihydro-2-benzofuran-5-yl)-1-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethanone;1-methyl-5-[2-oxo-2-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethyl]pyridin-2-one
SMILESCn1cc(CC(=O)C2=NC(c3cccc(Oc4ccccc4)c3)=CC2)ccc1=O.O=C(Cc1ccc2c(c1)COC2)C1=NC(c2cccc(Oc3ccccc3)c2)=CC1
InChIInChI=1S/C26H21NO3.C24H20N2O3/c28-26(14-18-9-10-20-16-29-17-21(20)13-18)25-12-11-24(27-25)19-5-4-8-23(15-19)30-22-6-2-1-3-7-22;1-26-16-17(10-13-24(26)28)14-23(27)22-12-11-21(25-22)18-6-5-9-20(15-18)29-19-7-3-2-4-8-19/h1-11,13,15H,12,14,16-17H2;2-11,13,15-16H,12,14H2,1H3
InChIKeyKSYIUQCDZDHUEU-UHFFFAOYSA-N
MW779.89 g/mol
LogP9.68
Rot. Bonds12

About 2-(1,3-dihydro-2-benzofuran-5-yl)-1-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethanone;1-methyl-5-[2-oxo-2-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethyl]pyridin-2-one

2-(1,3-dihydro-2-benzofuran-5-yl)-1-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethanone;1-methyl-5-[2-oxo-2-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethyl]pyridin-2-one (PubChem CID 163722718) has the molecular formula C50H41N3O6 and a molecular weight of 779.89 g/mol. Its IUPAC name is 2-(1,3-dihydro-2-benzofuran-5-yl)-1-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethanone;1-methyl-5-[2-oxo-2-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethyl]pyridin-2-one.

Molecular Properties

Compound Name2-(1,3-dihydro-2-benzofuran-5-yl)-1-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethanone;1-methyl-5-[2-oxo-2-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethyl]pyridin-2-one
PubChem CID163722718
Molecular FormulaC50H41N3O6
Molecular Weight779.89 g/mol
Exact Mass779.30
IUPAC Name2-(1,3-dihydro-2-benzofuran-5-yl)-1-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethanone;1-methyl-5-[2-oxo-2-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethyl]pyridin-2-one
SMILESCn1cc(CC(=O)C2=NC(c3cccc(Oc4ccccc4)c3)=CC2)ccc1=O.O=C(Cc1ccc2c(c1)COC2)C1=NC(c2cccc(Oc3ccccc3)c2)=CC1
InChIInChI=1S/C26H21NO3.C24H20N2O3/c28-26(14-18-9-10-20-16-29-17-21(20)13-18)25-12-11-24(27-25)19-5-4-8-23(15-19)30-22-6-2-1-3-7-22;1-26-16-17(10-13-24(26)28)14-23(27)22-12-11-21(25-22)18-6-5-9-20(15-18)29-19-7-3-2-4-8-19/h1-11,13,15H,12,14,16-17H2;2-11,13,15-16H,12,14H2,1H3
InChIKeyKSYIUQCDZDHUEU-UHFFFAOYSA-N
XLogP9.68
TPSA108.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.89
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(1,3-dihydro-2-benzofuran-5-yl)-1-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethanone;1-methyl-5-[2-oxo-2-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethyl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydro-2-benzofuran-5-yl)-1-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethanone;1-methyl-5-[2-oxo-2-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethyl]pyridin-2-one?
The IUPAC name of 2-(1,3-dihydro-2-benzofuran-5-yl)-1-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethanone;1-methyl-5-[2-oxo-2-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethyl]pyridin-2-one (CID 163722718) is 2-(1,3-dihydro-2-benzofuran-5-yl)-1-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethanone;1-methyl-5-[2-oxo-2-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethyl]pyridin-2-one.
What is the SMILES notation for 2-(1,3-dihydro-2-benzofuran-5-yl)-1-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethanone;1-methyl-5-[2-oxo-2-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethyl]pyridin-2-one?
The canonical SMILES for 2-(1,3-dihydro-2-benzofuran-5-yl)-1-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethanone;1-methyl-5-[2-oxo-2-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethyl]pyridin-2-one is Cn1cc(CC(=O)C2=NC(c3cccc(Oc4ccccc4)c3)=CC2)ccc1=O.O=C(Cc1ccc2c(c1)COC2)C1=NC(c2cccc(Oc3ccccc3)c2)=CC1.
What is the InChIKey of 2-(1,3-dihydro-2-benzofuran-5-yl)-1-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethanone;1-methyl-5-[2-oxo-2-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethyl]pyridin-2-one?
The InChIKey is KSYIUQCDZDHUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3.C24H20N2O3/c28-26(14-18-9-10-20-16-29-17-21(20)13-18)25-12-11-24(27-25)19-5-4-8-23(15-19)30-22-6-2-1-3-7-22;1-26-16-17(10-13-24(26)28)14-23(27)22-12-11-21(25-22)18-6-5-9-20(15-18)29-19-7-3-2-4-8-19/h1-11,13,15H,12,14,16-17H2;2-11,13,15-16H,12,14H2,1H3.
What are the key properties of 2-(1,3-dihydro-2-benzofuran-5-yl)-1-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethanone;1-methyl-5-[2-oxo-2-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethyl]pyridin-2-one?
2-(1,3-dihydro-2-benzofuran-5-yl)-1-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethanone;1-methyl-5-[2-oxo-2-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethyl]pyridin-2-one has a molecular weight of 779.89 g/mol, XLogP of 9.68, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydro-2-benzofuran-5-yl)-1-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethanone;1-methyl-5-[2-oxo-2-[5-(3-phenoxyphenyl)-3H-pyrrol-2-yl]ethyl]pyridin-2-one is sourced from PubChem (CID 163722718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).