4-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one

C24H26N2O4 — CID 165394106

IUPAC4-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
SMILESCCN(c1ccc(-c2c3c(cc4cc(OC)c(OC)cc24)COC3=O)cn1)C(C)C
InChIInChI=1S/C24H26N2O4/c1-6-26(14(2)3)21-8-7-15(12-25-21)22-18-11-20(29-5)19(28-4)10-16(18)9-17-13-30-24(27)23(17)22/h7-12,14H,6,13H2,1-5H3
InChIKeyPBSWJLFSIIUKJC-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.82
Rot. Bonds6

About 4-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one

4-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one (PubChem CID 165394106) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 4-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name4-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
PubChem CID165394106
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name4-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one
SMILESCCN(c1ccc(-c2c3c(cc4cc(OC)c(OC)cc24)COC3=O)cn1)C(C)C
InChIInChI=1S/C24H26N2O4/c1-6-26(14(2)3)21-8-7-15(12-25-21)22-18-11-20(29-5)19(28-4)10-16(18)9-17-13-30-24(27)23(17)22/h7-12,14H,6,13H2,1-5H3
InChIKeyPBSWJLFSIIUKJC-UHFFFAOYSA-N
XLogP4.82
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 4-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one (CID 165394106) is 4-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 4-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 4-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one is CCN(c1ccc(-c2c3c(cc4cc(OC)c(OC)cc24)COC3=O)cn1)C(C)C.
What is the InChIKey of 4-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is PBSWJLFSIIUKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-6-26(14(2)3)21-8-7-15(12-25-21)22-18-11-20(29-5)19(28-4)10-16(18)9-17-13-30-24(27)23(17)22/h7-12,14H,6,13H2,1-5H3.
What are the key properties of 4-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one?
4-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 406.48 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[ethyl(propan-2-yl)amino]-3-pyridinyl]-6,7-dimethoxy-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 165394106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).