2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-16-phenylhexadecane-4,10-dione

C30H42F2N2O3 — CID 58075958

IUPAC2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-16-phenylhexadecane-4,10-dione
SMILESCC(C)(CCC(=O)CC(N)Cc1cc(F)ccc1F)CCC(=O)C(O)C(N)CCCCc1ccccc1
InChIInChI=1S/C30H42F2N2O3/c1-30(2,16-14-25(35)20-24(33)19-22-18-23(31)12-13-26(22)32)17-15-28(36)29(37)27(34)11-7-6-10-21-8-4-3-5-9-21/h3-5,8-9,12-13,18,24,27,29,37H,6-7,10-11,14-17,19-20,33-34H2,1-2H3
InChIKeyFQHIMKBWVFOPCM-UHFFFAOYSA-N
MW516.67 g/mol
LogP5.05
Rot. Bonds17

About 2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-16-phenylhexadecane-4,10-dione

2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-16-phenylhexadecane-4,10-dione (PubChem CID 58075958) has the molecular formula C30H42F2N2O3 and a molecular weight of 516.67 g/mol. Its IUPAC name is 2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-16-phenylhexadecane-4,10-dione.

Molecular Properties

Compound Name2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-16-phenylhexadecane-4,10-dione
PubChem CID58075958
Molecular FormulaC30H42F2N2O3
Molecular Weight516.67 g/mol
Exact Mass516.32
IUPAC Name2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-16-phenylhexadecane-4,10-dione
SMILESCC(C)(CCC(=O)CC(N)Cc1cc(F)ccc1F)CCC(=O)C(O)C(N)CCCCc1ccccc1
InChIInChI=1S/C30H42F2N2O3/c1-30(2,16-14-25(35)20-24(33)19-22-18-23(31)12-13-26(22)32)17-15-28(36)29(37)27(34)11-7-6-10-21-8-4-3-5-9-21/h3-5,8-9,12-13,18,24,27,29,37H,6-7,10-11,14-17,19-20,33-34H2,1-2H3
InChIKeyFQHIMKBWVFOPCM-UHFFFAOYSA-N
XLogP5.05
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-16-phenylhexadecane-4,10-dione?
The IUPAC name of 2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-16-phenylhexadecane-4,10-dione (CID 58075958) is 2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-16-phenylhexadecane-4,10-dione.
What is the SMILES notation for 2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-16-phenylhexadecane-4,10-dione?
The canonical SMILES for 2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-16-phenylhexadecane-4,10-dione is CC(C)(CCC(=O)CC(N)Cc1cc(F)ccc1F)CCC(=O)C(O)C(N)CCCCc1ccccc1.
What is the InChIKey of 2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-16-phenylhexadecane-4,10-dione?
The InChIKey is FQHIMKBWVFOPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2N2O3/c1-30(2,16-14-25(35)20-24(33)19-22-18-23(31)12-13-26(22)32)17-15-28(36)29(37)27(34)11-7-6-10-21-8-4-3-5-9-21/h3-5,8-9,12-13,18,24,27,29,37H,6-7,10-11,14-17,19-20,33-34H2,1-2H3.
What are the key properties of 2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-16-phenylhexadecane-4,10-dione?
2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-16-phenylhexadecane-4,10-dione has a molecular weight of 516.67 g/mol, XLogP of 5.05, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12-diamino-1-(2,5-difluorophenyl)-11-hydroxy-7,7-dimethyl-16-phenylhexadecane-4,10-dione is sourced from PubChem (CID 58075958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).