ethyl (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]prop-2-enoate

C24H27F3O5 — CID 142370018

IUPACethyl (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESCCCCOCCOc1ccc(-c2ccc(OC(F)(F)F)c(/C=C/C(=O)OCC)c2)cc1
InChIInChI=1S/C24H27F3O5/c1-3-5-14-29-15-16-31-21-10-6-18(7-11-21)19-8-12-22(32-24(25,26)27)20(17-19)9-13-23(28)30-4-2/h6-13,17H,3-5,14-16H2,1-2H3/b13-9+
InChIKeyLIVMUWFXDUTATF-UKTHLTGXSA-N
MW452.47 g/mol
LogP6.02
Rot. Bonds12

About ethyl (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]prop-2-enoate

ethyl (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]prop-2-enoate (PubChem CID 142370018) has the molecular formula C24H27F3O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is ethyl (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]prop-2-enoate
PubChem CID142370018
Molecular FormulaC24H27F3O5
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Nameethyl (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESCCCCOCCOc1ccc(-c2ccc(OC(F)(F)F)c(/C=C/C(=O)OCC)c2)cc1
InChIInChI=1S/C24H27F3O5/c1-3-5-14-29-15-16-31-21-10-6-18(7-11-21)19-8-12-22(32-24(25,26)27)20(17-19)9-13-23(28)30-4-2/h6-13,17H,3-5,14-16H2,1-2H3/b13-9+
InChIKeyLIVMUWFXDUTATF-UKTHLTGXSA-N
XLogP6.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[2-(azocan-1-yl)-5-[4-(2-butoxyethoxy)phenyl]phenyl]prop-2-enoate
CID 86606626
ethyl 3-[5-[4-(2-butoxyethoxy)phenyl]-2-[ethyl(2-methylpropyl)amino]phenyl]prop-2-enoate
CID 90999154
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]prop-2-enal
CID 146247056
ethyl 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enoate
CID 90967171
ethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate
CID 169481008
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]prop-2-enal
CID 146247260
2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene
CID 102714755
(3E)-4-[2-(4-butoxyphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]buta-1,3-dien-2-ol
CID 89139577
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
1-ethoxy-2-[(E)-prop-1-enyl]-4-[4-(2-propoxyethoxy)phenyl]benzene
CID 146247123
butyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 67052573
2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene
CID 91106726

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]prop-2-enoate (CID 142370018) is ethyl (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]prop-2-enoate is CCCCOCCOc1ccc(-c2ccc(OC(F)(F)F)c(/C=C/C(=O)OCC)c2)cc1.
What is the InChIKey of ethyl (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is LIVMUWFXDUTATF-UKTHLTGXSA-N. The full InChI is InChI=1S/C24H27F3O5/c1-3-5-14-29-15-16-31-21-10-6-18(7-11-21)19-8-12-22(32-24(25,26)27)20(17-19)9-13-23(28)30-4-2/h6-13,17H,3-5,14-16H2,1-2H3/b13-9+.
What are the key properties of ethyl (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]prop-2-enoate?
ethyl (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 452.47 g/mol, XLogP of 6.02, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 142370018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).