2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine

C25H32F3N3O3 — CID 19781156

IUPAC2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCCCOc1ccc(N=C(N)N)cc1C(F)(F)F)O2
InChIInChI=1S/C25H32F3N3O3/c1-14-15(2)22-18(16(3)21(14)32)9-11-24(4,34-22)10-5-6-12-33-20-8-7-17(31-23(29)30)13-19(20)25(26,27)28/h7-8,13,32H,5-6,9-12H2,1-4H3,(H4,29,30,31)
InChIKeyMUPVMBWZETWUHP-UHFFFAOYSA-N
MW479.54 g/mol
LogP5.57
Rot. Bonds7

About 2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine

2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine (PubChem CID 19781156) has the molecular formula C25H32F3N3O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine
PubChem CID19781156
Molecular FormulaC25H32F3N3O3
Molecular Weight479.54 g/mol
Exact Mass479.24
IUPAC Name2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCCCOc1ccc(N=C(N)N)cc1C(F)(F)F)O2
InChIInChI=1S/C25H32F3N3O3/c1-14-15(2)22-18(16(3)21(14)32)9-11-24(4,34-22)10-5-6-12-33-20-8-7-17(31-23(29)30)13-19(20)25(26,27)28/h7-8,13,32H,5-6,9-12H2,1-4H3,(H4,29,30,31)
InChIKeyMUPVMBWZETWUHP-UHFFFAOYSA-N
XLogP5.57
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine (CID 19781156) is 2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCCOc1ccc(N=C(N)N)cc1C(F)(F)F)O2.
What is the InChIKey of 2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is MUPVMBWZETWUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O3/c1-14-15(2)22-18(16(3)21(14)32)9-11-24(4,34-22)10-5-6-12-33-20-8-7-17(31-23(29)30)13-19(20)25(26,27)28/h7-8,13,32H,5-6,9-12H2,1-4H3,(H4,29,30,31).
What are the key properties of 2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine?
2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 479.54 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 19781156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).