2,6-difluoro-N-[4-[2-(hydroxymethyl)-2,8-dimethyl-4-oxo-4a,8a-dihydro-3H-chromen-7-yl]phenyl]benzamide

C25H23F2NO4 — CID 123565917

IUPAC2,6-difluoro-N-[4-[2-(hydroxymethyl)-2,8-dimethyl-4-oxo-4a,8a-dihydro-3H-chromen-7-yl]phenyl]benzamide
SMILESCC1=C(c2ccc(NC(=O)c3c(F)cccc3F)cc2)C=CC2C(=O)CC(C)(CO)OC12
InChIInChI=1S/C25H23F2NO4/c1-14-17(10-11-18-21(30)12-25(2,13-29)32-23(14)18)15-6-8-16(9-7-15)28-24(31)22-19(26)4-3-5-20(22)27/h3-11,18,23,29H,12-13H2,1-2H3,(H,28,31)
InChIKeyROJLBPQGTYDYHD-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.29
Rot. Bonds4

About 2,6-difluoro-N-[4-[2-(hydroxymethyl)-2,8-dimethyl-4-oxo-4a,8a-dihydro-3H-chromen-7-yl]phenyl]benzamide

2,6-difluoro-N-[4-[2-(hydroxymethyl)-2,8-dimethyl-4-oxo-4a,8a-dihydro-3H-chromen-7-yl]phenyl]benzamide (PubChem CID 123565917) has the molecular formula C25H23F2NO4 and a molecular weight of 439.46 g/mol. Its IUPAC name is 2,6-difluoro-N-[4-[2-(hydroxymethyl)-2,8-dimethyl-4-oxo-4a,8a-dihydro-3H-chromen-7-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[4-[2-(hydroxymethyl)-2,8-dimethyl-4-oxo-4a,8a-dihydro-3H-chromen-7-yl]phenyl]benzamide
PubChem CID123565917
Molecular FormulaC25H23F2NO4
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Name2,6-difluoro-N-[4-[2-(hydroxymethyl)-2,8-dimethyl-4-oxo-4a,8a-dihydro-3H-chromen-7-yl]phenyl]benzamide
SMILESCC1=C(c2ccc(NC(=O)c3c(F)cccc3F)cc2)C=CC2C(=O)CC(C)(CO)OC12
InChIInChI=1S/C25H23F2NO4/c1-14-17(10-11-18-21(30)12-25(2,13-29)32-23(14)18)15-6-8-16(9-7-15)28-24(31)22-19(26)4-3-5-20(22)27/h3-11,18,23,29H,12-13H2,1-2H3,(H,28,31)
InChIKeyROJLBPQGTYDYHD-UHFFFAOYSA-N
XLogP4.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[4-[2-(hydroxymethyl)-2,8-dimethyl-4-oxo-4a,8a-dihydro-3H-chromen-7-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[4-[2-(hydroxymethyl)-2,8-dimethyl-4-oxo-4a,8a-dihydro-3H-chromen-7-yl]phenyl]benzamide (CID 123565917) is 2,6-difluoro-N-[4-[2-(hydroxymethyl)-2,8-dimethyl-4-oxo-4a,8a-dihydro-3H-chromen-7-yl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[4-[2-(hydroxymethyl)-2,8-dimethyl-4-oxo-4a,8a-dihydro-3H-chromen-7-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[4-[2-(hydroxymethyl)-2,8-dimethyl-4-oxo-4a,8a-dihydro-3H-chromen-7-yl]phenyl]benzamide is CC1=C(c2ccc(NC(=O)c3c(F)cccc3F)cc2)C=CC2C(=O)CC(C)(CO)OC12.
What is the InChIKey of 2,6-difluoro-N-[4-[2-(hydroxymethyl)-2,8-dimethyl-4-oxo-4a,8a-dihydro-3H-chromen-7-yl]phenyl]benzamide?
The InChIKey is ROJLBPQGTYDYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO4/c1-14-17(10-11-18-21(30)12-25(2,13-29)32-23(14)18)15-6-8-16(9-7-15)28-24(31)22-19(26)4-3-5-20(22)27/h3-11,18,23,29H,12-13H2,1-2H3,(H,28,31).
What are the key properties of 2,6-difluoro-N-[4-[2-(hydroxymethyl)-2,8-dimethyl-4-oxo-4a,8a-dihydro-3H-chromen-7-yl]phenyl]benzamide?
2,6-difluoro-N-[4-[2-(hydroxymethyl)-2,8-dimethyl-4-oxo-4a,8a-dihydro-3H-chromen-7-yl]phenyl]benzamide has a molecular weight of 439.46 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[4-[2-(hydroxymethyl)-2,8-dimethyl-4-oxo-4a,8a-dihydro-3H-chromen-7-yl]phenyl]benzamide is sourced from PubChem (CID 123565917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).