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

C24H28BrF3N2O4 — CID 143505405

IUPACethyl 2-bromo-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)OCC)c(Br)c2)c(CCC)c1O)C(F)(F)F
InChIInChI=1S/C24H28BrF3N2O4/c1-4-7-17-20(11-10-18(21(17)31)22(29)24(26,27)28)34-13-6-12-30(3)15-8-9-16(19(25)14-15)23(32)33-5-2/h8-11,14,29,31H,4-7,12-13H2,1-3H3/b29-22-
InChIKeyNIRMQMPMPLTUIP-IADYIPOJSA-N
MW545.40 g/mol
LogP6.12
Rot. Bonds11

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

ethyl 2-bromo-4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate (PubChem CID 143505405) has the molecular formula C24H28BrF3N2O4 and a molecular weight of 545.40 g/mol. Its IUPAC name is ethyl 2-bromo-4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-bromo-4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate
PubChem CID143505405
Molecular FormulaC24H28BrF3N2O4
Molecular Weight545.40 g/mol
Exact Mass544.12
IUPAC Nameethyl 2-bromo-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)OCC)c(Br)c2)c(CCC)c1O)C(F)(F)F
InChIInChI=1S/C24H28BrF3N2O4/c1-4-7-17-20(11-10-18(21(17)31)22(29)24(26,27)28)34-13-6-12-30(3)15-8-9-16(19(25)14-15)23(32)33-5-2/h8-11,14,29,31H,4-7,12-13H2,1-3H3/b29-22-
InChIKeyNIRMQMPMPLTUIP-IADYIPOJSA-N
XLogP6.12
TPSA82.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.40
LogP ≤ 56.12
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'}

Analyze ethyl 2-bromo-4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate with MolForge

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Related Compounds

methyl 4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate
CID 143505377
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
sodium;ethyl 2-bromo-4-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]benzoate;ethyl 2-bromo-4-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propylamino]benzoate;hydride;iodomethane
CID 161212094
1-[4-(3-bromopropoxy)-2-hydroxy-3-propylphenyl]-2,2,2-trifluoroethanone
CID 19876974
ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate
CID 19830310
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
4-[3-methoxypropyl(methyl)amino]-2-methylbenzenecarboximidamide
CID 81279372
1-[4-[3-(4-acetyl-3-amino-5-propylphenoxy)propoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 70448026
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
ethyl 2-bromo-4-methoxybenzoate
CID 46311272

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate?
The IUPAC name of ethyl 2-bromo-4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate (CID 143505405) is ethyl 2-bromo-4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate.
What is the SMILES notation for ethyl 2-bromo-4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate?
The canonical SMILES for ethyl 2-bromo-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)OCC)c(Br)c2)c(CCC)c1O)C(F)(F)F.
What is the InChIKey of ethyl 2-bromo-4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate?
The InChIKey is NIRMQMPMPLTUIP-IADYIPOJSA-N. The full InChI is InChI=1S/C24H28BrF3N2O4/c1-4-7-17-20(11-10-18(21(17)31)22(29)24(26,27)28)34-13-6-12-30(3)15-8-9-16(19(25)14-15)23(32)33-5-2/h8-11,14,29,31H,4-7,12-13H2,1-3H3/b29-22-.
What are the key properties of ethyl 2-bromo-4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate?
ethyl 2-bromo-4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate has a molecular weight of 545.40 g/mol, XLogP of 6.12, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-[3-[3-hydroxy-2-propyl-4-(2,2,2-trifluoroethanimidoyl)phenoxy]propyl-methylamino]benzoate is sourced from PubChem (CID 143505405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).