methyl 4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate

C23H27F3N2O4 — CID 143505377

IUPACmethyl 4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate
SMILES[H]/N=C(/c1ccc(OCCCN(C)c2ccc(C(=O)OC)cc2)c(CCC)c1O)C(F)(F)F
InChIInChI=1S/C23H27F3N2O4/c1-4-6-17-19(12-11-18(20(17)29)21(27)23(24,25)26)32-14-5-13-28(2)16-9-7-15(8-10-16)22(30)31-3/h7-12,27,29H,4-6,13-14H2,1-3H3/b27-21-
InChIKeyYHSXKVFDJLAMIQ-MEFGMAGPSA-N
MW452.47 g/mol
LogP4.97
Rot. Bonds10

About methyl 4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate

methyl 4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate (PubChem CID 143505377) has the molecular formula C23H27F3N2O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is methyl 4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate
PubChem CID143505377
Molecular FormulaC23H27F3N2O4
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC Namemethyl 4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate
SMILES[H]/N=C(/c1ccc(OCCCN(C)c2ccc(C(=O)OC)cc2)c(CCC)c1O)C(F)(F)F
InChIInChI=1S/C23H27F3N2O4/c1-4-6-17-19(12-11-18(20(17)29)21(27)23(24,25)26)32-14-5-13-28(2)16-9-7-15(8-10-16)22(30)31-3/h7-12,27,29H,4-6,13-14H2,1-3H3/b27-21-
InChIKeyYHSXKVFDJLAMIQ-MEFGMAGPSA-N
XLogP4.97
TPSA82.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-bromo-4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate
CID 143505405
2-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]pyrimidine-5-carboxylic acid
CID 143505309
3-[3-[[5-(hydroxymethyl)pyrimidin-2-yl]-methylamino]propoxy]-2-propyl-6-(2,2,2-trifluoroethanimidoyl)phenol
CID 162583331
2-[6-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]-3-pyridinyl]acetic acid
CID 143505333
1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone
CID 19876974
2-[1-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl]indol-5-yl]propanenitrile
CID 136612816
sodium;methanol;2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoic acid;methyl 2-methoxy-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;hydroxide
CID 159471685
methyl 2-hydroxy-4-methoxy-3-propylbenzoate
CID 14719500
methyl 4-[[methyl(pentyl)carbamoyl]-(trifluoromethyl)amino]benzoate
CID 162695114
methyl 4-[2-cyanoethyl(methyl)amino]benzoate
CID 117029429
2-hydroxy-4-[3-(4-oxalophenoxy)propoxy]-3-propylbenzoic acid
CID 19004486
4-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butylamino]-N'-hydrazinylbenzenecarboximidamide
CID 142867042

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate?
The IUPAC name of methyl 4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate (CID 143505377) is methyl 4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate.
What is the SMILES notation for methyl 4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate?
The canonical SMILES for methyl 4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate is [H]/N=C(/c1ccc(OCCCN(C)c2ccc(C(=O)OC)cc2)c(CCC)c1O)C(F)(F)F.
What is the InChIKey of methyl 4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate?
The InChIKey is YHSXKVFDJLAMIQ-MEFGMAGPSA-N. The full InChI is InChI=1S/C23H27F3N2O4/c1-4-6-17-19(12-11-18(20(17)29)21(27)23(24,25)26)32-14-5-13-28(2)16-9-7-15(8-10-16)22(30)31-3/h7-12,27,29H,4-6,13-14H2,1-3H3/b27-21-.
What are the key properties of methyl 4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate?
methyl 4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate has a molecular weight of 452.47 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate is sourced from PubChem (CID 143505377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).