6-[(2,4-difluorophenyl)methyl]-13-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

C25H22F2O4 — CID 147521434

IUPAC6-[(2,4-difluorophenyl)methyl]-13-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2ccc(Cc3ccc(F)cc3F)cc2CCc2cc(OCC(O)CO)ccc21
InChIInChI=1S/C25H22F2O4/c26-19-5-4-18(24(27)12-19)10-15-1-7-22-16(9-15)2-3-17-11-21(31-14-20(29)13-28)6-8-23(17)25(22)30/h1,4-9,11-12,20,28-29H,2-3,10,13-14H2
InChIKeyFLFZBANOZOELID-UHFFFAOYSA-N
MW424.44 g/mol
LogP3.62
Rot. Bonds6

About 6-[(2,4-difluorophenyl)methyl]-13-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

6-[(2,4-difluorophenyl)methyl]-13-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 147521434) has the molecular formula C25H22F2O4 and a molecular weight of 424.44 g/mol. Its IUPAC name is 6-[(2,4-difluorophenyl)methyl]-13-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name6-[(2,4-difluorophenyl)methyl]-13-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID147521434
Molecular FormulaC25H22F2O4
Molecular Weight424.44 g/mol
Exact Mass424.15
IUPAC Name6-[(2,4-difluorophenyl)methyl]-13-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESO=C1c2ccc(Cc3ccc(F)cc3F)cc2CCc2cc(OCC(O)CO)ccc21
InChIInChI=1S/C25H22F2O4/c26-19-5-4-18(24(27)12-19)10-15-1-7-22-16(9-15)2-3-17-11-21(31-14-20(29)13-28)6-8-23(17)25(22)30/h1,4-9,11-12,20,28-29H,2-3,10,13-14H2
InChIKeyFLFZBANOZOELID-UHFFFAOYSA-N
XLogP3.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[(2,4-difluorophenyl)methyl]-13-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-difluorophenyl)methyl]-13-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of 6-[(2,4-difluorophenyl)methyl]-13-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 147521434) is 6-[(2,4-difluorophenyl)methyl]-13-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.
What is the SMILES notation for 6-[(2,4-difluorophenyl)methyl]-13-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 6-[(2,4-difluorophenyl)methyl]-13-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is O=C1c2ccc(Cc3ccc(F)cc3F)cc2CCc2cc(OCC(O)CO)ccc21.
What is the InChIKey of 6-[(2,4-difluorophenyl)methyl]-13-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is FLFZBANOZOELID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2O4/c26-19-5-4-18(24(27)12-19)10-15-1-7-22-16(9-15)2-3-17-11-21(31-14-20(29)13-28)6-8-23(17)25(22)30/h1,4-9,11-12,20,28-29H,2-3,10,13-14H2.
What are the key properties of 6-[(2,4-difluorophenyl)methyl]-13-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
6-[(2,4-difluorophenyl)methyl]-13-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 424.44 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-difluorophenyl)methyl]-13-(2,3-dihydroxypropoxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 147521434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).