ethyl (Z)-3-(ethylamino)-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pent-2-enoate

C21H23F3N2O4 — CID 70489776

IUPACethyl (Z)-3-(ethylamino)-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pent-2-enoate
SMILESCCN/C(=C\C(=O)OCC)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C21H23F3N2O4/c1-4-25-18(12-20(27)28-5-2)14(3)29-16-7-9-17(10-8-16)30-19-11-6-15(13-26-19)21(22,23)24/h6-14,25H,4-5H2,1-3H3/b18-12-
InChIKeyPAPNAALFXLCVMM-PDGQHHTCSA-N
MW424.42 g/mol
LogP4.72
Rot. Bonds9

About ethyl (Z)-3-(ethylamino)-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pent-2-enoate

ethyl (Z)-3-(ethylamino)-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pent-2-enoate (PubChem CID 70489776) has the molecular formula C21H23F3N2O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is ethyl (Z)-3-(ethylamino)-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(ethylamino)-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pent-2-enoate
PubChem CID70489776
Molecular FormulaC21H23F3N2O4
Molecular Weight424.42 g/mol
Exact Mass424.16
IUPAC Nameethyl (Z)-3-(ethylamino)-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pent-2-enoate
SMILESCCN/C(=C\C(=O)OCC)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C21H23F3N2O4/c1-4-25-18(12-20(27)28-5-2)14(3)29-16-7-9-17(10-8-16)30-19-11-6-15(13-26-19)21(22,23)24/h6-14,25H,4-5H2,1-3H3/b18-12-
InChIKeyPAPNAALFXLCVMM-PDGQHHTCSA-N
XLogP4.72
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(diethoxyphosphorylmethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide
CID 14030482
diethoxyphosphorylmethyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 13325076
ethyl 2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylamino]propanoate
CID 118176629
N-(2-methylpropyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24537188
ethyl (Z)-4-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-methoxypent-2-enoate
CID 13279410
2-[2,3,5,6-tetradeuterio-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid
CID 12877616
butyl 2-methyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propanoate
CID 150451015
methyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]acetate
CID 139703755
1-(methoxycarbonylamino)propan-2-yl 2-[4-[[5-[chloro(difluoro)methyl]-2-pyridinyl]oxy]phenoxy]propanoate
CID 70454566
ethyl 2-[4-[(5-bromo-2-pyridinyl)oxy]phenoxy]propanoate
CID 21162883
N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24531729
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(ethylamino)-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pent-2-enoate?
The IUPAC name of ethyl (Z)-3-(ethylamino)-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pent-2-enoate (CID 70489776) is ethyl (Z)-3-(ethylamino)-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pent-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(ethylamino)-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pent-2-enoate?
The canonical SMILES for ethyl (Z)-3-(ethylamino)-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pent-2-enoate is CCN/C(=C\C(=O)OCC)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of ethyl (Z)-3-(ethylamino)-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pent-2-enoate?
The InChIKey is PAPNAALFXLCVMM-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H23F3N2O4/c1-4-25-18(12-20(27)28-5-2)14(3)29-16-7-9-17(10-8-16)30-19-11-6-15(13-26-19)21(22,23)24/h6-14,25H,4-5H2,1-3H3/b18-12-.
What are the key properties of ethyl (Z)-3-(ethylamino)-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pent-2-enoate?
ethyl (Z)-3-(ethylamino)-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pent-2-enoate has a molecular weight of 424.42 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(ethylamino)-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pent-2-enoate is sourced from PubChem (CID 70489776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).