2-(2,4-difluorophenoxy)-1-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone

C28H38F2O2 — CID 155396308

IUPAC2-(2,4-difluorophenoxy)-1-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
SMILESCC1CCC2C(CCC3C2CCC2(C)C3CC(C)C2C(=O)COc2ccc(F)cc2F)C1
InChIInChI=1S/C28H38F2O2/c1-16-4-7-20-18(12-16)5-8-22-21(20)10-11-28(3)23(22)13-17(2)27(28)25(31)15-32-26-9-6-19(29)14-24(26)30/h6,9,14,16-18,20-23,27H,4-5,7-8,10-13,15H2,1-3H3
InChIKeyHJMMSUXXXLLGPO-UHFFFAOYSA-N
MW444.61 g/mol
LogP7.06
Rot. Bonds4

About 2-(2,4-difluorophenoxy)-1-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone

2-(2,4-difluorophenoxy)-1-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone (PubChem CID 155396308) has the molecular formula C28H38F2O2 and a molecular weight of 444.61 g/mol. Its IUPAC name is 2-(2,4-difluorophenoxy)-1-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenoxy)-1-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
PubChem CID155396308
Molecular FormulaC28H38F2O2
Molecular Weight444.61 g/mol
Exact Mass444.28
IUPAC Name2-(2,4-difluorophenoxy)-1-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
SMILESCC1CCC2C(CCC3C2CCC2(C)C3CC(C)C2C(=O)COc2ccc(F)cc2F)C1
InChIInChI=1S/C28H38F2O2/c1-16-4-7-20-18(12-16)5-8-22-21(20)10-11-28(3)23(22)13-17(2)27(28)25(31)15-32-26-9-6-19(29)14-24(26)30/h6,9,14,16-18,20-23,27H,4-5,7-8,10-13,15H2,1-3H3
InChIKeyHJMMSUXXXLLGPO-UHFFFAOYSA-N
XLogP7.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2,4-difluorophenoxy)-1-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenoxy)-1-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The IUPAC name of 2-(2,4-difluorophenoxy)-1-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone (CID 155396308) is 2-(2,4-difluorophenoxy)-1-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone.
What is the SMILES notation for 2-(2,4-difluorophenoxy)-1-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The canonical SMILES for 2-(2,4-difluorophenoxy)-1-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone is CC1CCC2C(CCC3C2CCC2(C)C3CC(C)C2C(=O)COc2ccc(F)cc2F)C1.
What is the InChIKey of 2-(2,4-difluorophenoxy)-1-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
The InChIKey is HJMMSUXXXLLGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2O2/c1-16-4-7-20-18(12-16)5-8-22-21(20)10-11-28(3)23(22)13-17(2)27(28)25(31)15-32-26-9-6-19(29)14-24(26)30/h6,9,14,16-18,20-23,27H,4-5,7-8,10-13,15H2,1-3H3.
What are the key properties of 2-(2,4-difluorophenoxy)-1-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone?
2-(2,4-difluorophenoxy)-1-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone has a molecular weight of 444.61 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenoxy)-1-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone is sourced from PubChem (CID 155396308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).