3-[N-[2-(N-(3-oxo-1H-2-benzofuran-1-yl)anilino)ethyl]anilino]-3H-2-benzofuran-1-one

C30H24N2O4 — CID 154145889

IUPAC3-[N-[2-(N-(3-oxo-1H-2-benzofuran-1-yl)anilino)ethyl]anilino]-3H-2-benzofuran-1-one
SMILESO=C1OC(N(CCN(c2ccccc2)C2OC(=O)c3ccccc32)c2ccccc2)c2ccccc21
InChIInChI=1S/C30H24N2O4/c33-29-25-17-9-7-15-23(25)27(35-29)31(21-11-3-1-4-12-21)19-20-32(22-13-5-2-6-14-22)28-24-16-8-10-18-26(24)30(34)36-28/h1-18,27-28H,19-20H2
InChIKeyJOXSSNDLXHFZJN-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.74
Rot. Bonds7

About 3-[N-[2-(N-(3-oxo-1H-2-benzofuran-1-yl)anilino)ethyl]anilino]-3H-2-benzofuran-1-one

3-[N-[2-(N-(3-oxo-1H-2-benzofuran-1-yl)anilino)ethyl]anilino]-3H-2-benzofuran-1-one (PubChem CID 154145889) has the molecular formula C30H24N2O4 and a molecular weight of 476.53 g/mol. Its IUPAC name is 3-[N-[2-(N-(3-oxo-1H-2-benzofuran-1-yl)anilino)ethyl]anilino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[N-[2-(N-(3-oxo-1H-2-benzofuran-1-yl)anilino)ethyl]anilino]-3H-2-benzofuran-1-one
PubChem CID154145889
Molecular FormulaC30H24N2O4
Molecular Weight476.53 g/mol
Exact Mass476.17
IUPAC Name3-[N-[2-(N-(3-oxo-1H-2-benzofuran-1-yl)anilino)ethyl]anilino]-3H-2-benzofuran-1-one
SMILESO=C1OC(N(CCN(c2ccccc2)C2OC(=O)c3ccccc32)c2ccccc2)c2ccccc21
InChIInChI=1S/C30H24N2O4/c33-29-25-17-9-7-15-23(25)27(35-29)31(21-11-3-1-4-12-21)19-20-32(22-13-5-2-6-14-22)28-24-16-8-10-18-26(24)30(34)36-28/h1-18,27-28H,19-20H2
InChIKeyJOXSSNDLXHFZJN-UHFFFAOYSA-N
XLogP5.74
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[N-[2-(N-(3-oxo-1H-2-benzofuran-1-yl)anilino)ethyl]anilino]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[N-[2-(N-(3-oxo-1H-2-benzofuran-1-yl)anilino)ethyl]anilino]-3H-2-benzofuran-1-one (CID 154145889) is 3-[N-[2-(N-(3-oxo-1H-2-benzofuran-1-yl)anilino)ethyl]anilino]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[N-[2-(N-(3-oxo-1H-2-benzofuran-1-yl)anilino)ethyl]anilino]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[N-[2-(N-(3-oxo-1H-2-benzofuran-1-yl)anilino)ethyl]anilino]-3H-2-benzofuran-1-one is O=C1OC(N(CCN(c2ccccc2)C2OC(=O)c3ccccc32)c2ccccc2)c2ccccc21.
What is the InChIKey of 3-[N-[2-(N-(3-oxo-1H-2-benzofuran-1-yl)anilino)ethyl]anilino]-3H-2-benzofuran-1-one?
The InChIKey is JOXSSNDLXHFZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O4/c33-29-25-17-9-7-15-23(25)27(35-29)31(21-11-3-1-4-12-21)19-20-32(22-13-5-2-6-14-22)28-24-16-8-10-18-26(24)30(34)36-28/h1-18,27-28H,19-20H2.
What are the key properties of 3-[N-[2-(N-(3-oxo-1H-2-benzofuran-1-yl)anilino)ethyl]anilino]-3H-2-benzofuran-1-one?
3-[N-[2-(N-(3-oxo-1H-2-benzofuran-1-yl)anilino)ethyl]anilino]-3H-2-benzofuran-1-one has a molecular weight of 476.53 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[2-(N-(3-oxo-1H-2-benzofuran-1-yl)anilino)ethyl]anilino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 154145889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).