ethyl (Z)-4-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-methoxypent-2-enoate

C21H20ClF3O5 — CID 13279410

IUPACethyl (Z)-4-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-methoxypent-2-enoate
SMILESCCOC(=O)/C=C(\OC)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C21H20ClF3O5/c1-4-28-20(26)12-19(27-3)13(2)29-15-6-8-16(9-7-15)30-18-10-5-14(11-17(18)22)21(23,24)25/h5-13H,4H2,1-3H3/b19-12-
InChIKeyHSGNLQOUDLNCBF-UNOMPAQXSA-N
MW444.83 g/mol
LogP6.01
Rot. Bonds8

About ethyl (Z)-4-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-methoxypent-2-enoate

ethyl (Z)-4-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-methoxypent-2-enoate (PubChem CID 13279410) has the molecular formula C21H20ClF3O5 and a molecular weight of 444.83 g/mol. Its IUPAC name is ethyl (Z)-4-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-methoxypent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-methoxypent-2-enoate
PubChem CID13279410
Molecular FormulaC21H20ClF3O5
Molecular Weight444.83 g/mol
Exact Mass444.10
IUPAC Nameethyl (Z)-4-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-methoxypent-2-enoate
SMILESCCOC(=O)/C=C(\OC)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C21H20ClF3O5/c1-4-28-20(26)12-19(27-3)13(2)29-15-6-8-16(9-7-15)30-18-10-5-14(11-17(18)22)21(23,24)25/h5-13H,4H2,1-3H3/b19-12-
InChIKeyHSGNLQOUDLNCBF-UNOMPAQXSA-N
XLogP6.01
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.83
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoyl chloride
CID 13237071
[1-ethoxy-1-oxo-4-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pent-2-en-3-yl]oxy-(1-methoxyethoxy)-oxophosphanium
CID 70476979
ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[(E)-hydroxyiminomethyl]phenoxy]propanoate
CID 15022451
[(E)-4-ethoxy-4-oxobut-2-enyl] 2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CID 56650442
2-[7-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride
CID 54189653
1-(4-tert-butylphenoxy)-2-chloro-4-(trifluoromethyl)benzene
CID 70799689
[2-(3,5-dichloro-2-pyridinyl)-2-hydroxyethyl] 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 88743449
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 54400274
(Z)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 70608647
ethyl (Z)-3-(ethylamino)-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]pent-2-enoate
CID 70489776
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile
CID 20536118
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-[1-(2-ethoxy-2-oxoethyl)sulfanyl-1-oxopropan-2-yl]oxybenzoic acid
CID 14554246

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-methoxypent-2-enoate?
The IUPAC name of ethyl (Z)-4-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-methoxypent-2-enoate (CID 13279410) is ethyl (Z)-4-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-methoxypent-2-enoate.
What is the SMILES notation for ethyl (Z)-4-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-methoxypent-2-enoate?
The canonical SMILES for ethyl (Z)-4-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-methoxypent-2-enoate is CCOC(=O)/C=C(\OC)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of ethyl (Z)-4-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-methoxypent-2-enoate?
The InChIKey is HSGNLQOUDLNCBF-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H20ClF3O5/c1-4-28-20(26)12-19(27-3)13(2)29-15-6-8-16(9-7-15)30-18-10-5-14(11-17(18)22)21(23,24)25/h5-13H,4H2,1-3H3/b19-12-.
What are the key properties of ethyl (Z)-4-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-methoxypent-2-enoate?
ethyl (Z)-4-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-methoxypent-2-enoate has a molecular weight of 444.83 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-3-methoxypent-2-enoate is sourced from PubChem (CID 13279410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).