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

C23H29ClF3N3O3 — CID 19781163

IUPAC2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine;hydrochloride
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccc(N=C(N)N)c(C(F)(F)F)c1)O2.Cl
InChIInChI=1S/C23H28F3N3O3.ClH/c1-12-13(2)20-16(14(3)19(12)30)7-8-22(4,32-20)9-10-31-15-5-6-18(29-21(27)28)17(11-15)23(24,25)26;/h5-6,11,30H,7-10H2,1-4H3,(H4,27,28,29);1H
InChIKeyOTSOSNICDJWOLR-UHFFFAOYSA-N
MW487.95 g/mol
LogP5.22
Rot. Bonds5

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

2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine;hydrochloride (PubChem CID 19781163) has the molecular formula C23H29ClF3N3O3 and a molecular weight of 487.95 g/mol. Its IUPAC name is 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine;hydrochloride
PubChem CID19781163
Molecular FormulaC23H29ClF3N3O3
Molecular Weight487.95 g/mol
Exact Mass487.18
IUPAC Name2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine;hydrochloride
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccc(N=C(N)N)c(C(F)(F)F)c1)O2.Cl
InChIInChI=1S/C23H28F3N3O3.ClH/c1-12-13(2)20-16(14(3)19(12)30)7-8-22(4,32-20)9-10-31-15-5-6-18(29-21(27)28)17(11-15)23(24,25)26;/h5-6,11,30H,7-10H2,1-4H3,(H4,27,28,29);1H
InChIKeyOTSOSNICDJWOLR-UHFFFAOYSA-N
XLogP5.22
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.95
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine;hydrochloride?
The IUPAC name of 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine;hydrochloride (CID 19781163) is 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine;hydrochloride.
What is the SMILES notation for 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine;hydrochloride?
The canonical SMILES for 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine;hydrochloride is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1ccc(N=C(N)N)c(C(F)(F)F)c1)O2.Cl.
What is the InChIKey of 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine;hydrochloride?
The InChIKey is OTSOSNICDJWOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O3.ClH/c1-12-13(2)20-16(14(3)19(12)30)7-8-22(4,32-20)9-10-31-15-5-6-18(29-21(27)28)17(11-15)23(24,25)26;/h5-6,11,30H,7-10H2,1-4H3,(H4,27,28,29);1H.
What are the key properties of 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine;hydrochloride?
2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine;hydrochloride has a molecular weight of 487.95 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-2-(trifluoromethyl)phenyl]guanidine;hydrochloride is sourced from PubChem (CID 19781163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).