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

C25H33ClF3N3O3 — CID 22417371

IUPAC2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCCCOc1ccc(N=C(N)N)cc1C(F)(F)F)O2.Cl
InChIInChI=1S/C25H32F3N3O3.ClH/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);1H
InChIKeyGETKWNJTIFXREC-UHFFFAOYSA-N
MW516.00 g/mol
LogP6.00
Rot. Bonds7

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

2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride (PubChem CID 22417371) has the molecular formula C25H33ClF3N3O3 and a molecular weight of 516.00 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;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride
PubChem CID22417371
Molecular FormulaC25H33ClF3N3O3
Molecular Weight516.00 g/mol
Exact Mass515.22
IUPAC Name2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCCCOc1ccc(N=C(N)N)cc1C(F)(F)F)O2.Cl
InChIInChI=1S/C25H32F3N3O3.ClH/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);1H
InChIKeyGETKWNJTIFXREC-UHFFFAOYSA-N
XLogP6.00
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.00
LogP ≤ 56.00
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'}

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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;hydrochloride?
The IUPAC name of 2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride (CID 22417371) is 2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride.
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;hydrochloride?
The canonical SMILES for 2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCCOc1ccc(N=C(N)N)cc1C(F)(F)F)O2.Cl.
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;hydrochloride?
The InChIKey is GETKWNJTIFXREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O3.ClH/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);1H.
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;hydrochloride?
2-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butoxy]-3-(trifluoromethyl)phenyl]guanidine;hydrochloride has a molecular weight of 516.00 g/mol, XLogP of 6.00, 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;hydrochloride is sourced from PubChem (CID 22417371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).