4-[[2-[(4-oxo-8-phenyl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzamide

C28H22N2O4 — CID 156870878

IUPAC4-[[2-[(4-oxo-8-phenyl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzamide
SMILESNC(=O)c1ccc(Cc2ccnc(Oc3ccc4c(c3-c3ccccc3)OCCC4=O)c2)cc1
InChIInChI=1S/C28H22N2O4/c29-28(32)21-8-6-18(7-9-21)16-19-12-14-30-25(17-19)34-24-11-10-22-23(31)13-15-33-27(22)26(24)20-4-2-1-3-5-20/h1-12,14,17H,13,15-16H2,(H2,29,32)
InChIKeyDVKWKHWUXYMPGK-UHFFFAOYSA-N
MW450.49 g/mol
LogP5.20
Rot. Bonds6

About 4-[[2-[(4-oxo-8-phenyl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzamide

4-[[2-[(4-oxo-8-phenyl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzamide (PubChem CID 156870878) has the molecular formula C28H22N2O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is 4-[[2-[(4-oxo-8-phenyl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name4-[[2-[(4-oxo-8-phenyl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzamide
PubChem CID156870878
Molecular FormulaC28H22N2O4
Molecular Weight450.49 g/mol
Exact Mass450.16
IUPAC Name4-[[2-[(4-oxo-8-phenyl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzamide
SMILESNC(=O)c1ccc(Cc2ccnc(Oc3ccc4c(c3-c3ccccc3)OCCC4=O)c2)cc1
InChIInChI=1S/C28H22N2O4/c29-28(32)21-8-6-18(7-9-21)16-19-12-14-30-25(17-19)34-24-11-10-22-23(31)13-15-33-27(22)26(24)20-4-2-1-3-5-20/h1-12,14,17H,13,15-16H2,(H2,29,32)
InChIKeyDVKWKHWUXYMPGK-UHFFFAOYSA-N
XLogP5.20
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-oxo-8-phenyl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzamide?
The IUPAC name of 4-[[2-[(4-oxo-8-phenyl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzamide (CID 156870878) is 4-[[2-[(4-oxo-8-phenyl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzamide.
What is the SMILES notation for 4-[[2-[(4-oxo-8-phenyl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzamide?
The canonical SMILES for 4-[[2-[(4-oxo-8-phenyl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzamide is NC(=O)c1ccc(Cc2ccnc(Oc3ccc4c(c3-c3ccccc3)OCCC4=O)c2)cc1.
What is the InChIKey of 4-[[2-[(4-oxo-8-phenyl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzamide?
The InChIKey is DVKWKHWUXYMPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O4/c29-28(32)21-8-6-18(7-9-21)16-19-12-14-30-25(17-19)34-24-11-10-22-23(31)13-15-33-27(22)26(24)20-4-2-1-3-5-20/h1-12,14,17H,13,15-16H2,(H2,29,32).
What are the key properties of 4-[[2-[(4-oxo-8-phenyl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzamide?
4-[[2-[(4-oxo-8-phenyl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzamide has a molecular weight of 450.49 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-oxo-8-phenyl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzamide is sourced from PubChem (CID 156870878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).