ethyl 3-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate

C26H23F4NO5 — CID 172695615

IUPACethyl 3-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate
SMILESCCOC(=O)C(=C(C)Nc1ccc(F)c(OC)c1)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H23F4NO5/c1-4-34-25(32)24(16(2)31-18-7-14-22(27)23(15-18)33-3)17-5-8-19(9-6-17)35-20-10-12-21(13-11-20)36-26(28,29)30/h5-15,31H,4H2,1-3H3
InChIKeySTLOGSQWBNYFBI-UHFFFAOYSA-N
MW505.46 g/mol
LogP6.93
Rot. Bonds9

About ethyl 3-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate

ethyl 3-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate (PubChem CID 172695615) has the molecular formula C26H23F4NO5 and a molecular weight of 505.46 g/mol. Its IUPAC name is ethyl 3-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate
PubChem CID172695615
Molecular FormulaC26H23F4NO5
Molecular Weight505.46 g/mol
Exact Mass505.15
IUPAC Nameethyl 3-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate
SMILESCCOC(=O)C(=C(C)Nc1ccc(F)c(OC)c1)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H23F4NO5/c1-4-34-25(32)24(16(2)31-18-7-14-22(27)23(15-18)33-3)17-5-8-19(9-6-17)35-20-10-12-21(13-11-20)36-26(28,29)30/h5-15,31H,4H2,1-3H3
InChIKeySTLOGSQWBNYFBI-UHFFFAOYSA-N
XLogP6.93
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.46
LogP ≤ 56.93
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

ethyl (Z)-3-acetyloxy-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate
CID 165135937
methyl 4-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]pent-2-enoate
CID 171788273
ethyl N-(4-fluoro-3-methoxyphenyl)carbamate
CID 114840894
methyl 2-[4-methyl-3-[4-(trifluoromethoxy)phenoxy]anilino]-2-oxoacetate
CID 59821012
2-amino-N-(4-fluoro-3-methoxyphenyl)-2-methylpropanamide
CID 114839711
diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen
CID 159284802
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7796392
N-[4-(4-methylphenoxy)phenyl]-4-(trifluoromethoxy)benzamide
CID 7925236
2-(ethylamino)-N-(4-fluoro-3-methoxyphenyl)acetamide
CID 114839640
ethyl 2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetate
CID 170909645
(3Z)-3-amino-N-(4-fluoro-3-methoxyphenyl)-3-hydroxyiminopropanamide
CID 114840498
2-(5-chloro-2-methoxyanilino)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 26506775

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate?
The IUPAC name of ethyl 3-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate (CID 172695615) is ethyl 3-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate.
What is the SMILES notation for ethyl 3-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate?
The canonical SMILES for ethyl 3-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate is CCOC(=O)C(=C(C)Nc1ccc(F)c(OC)c1)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 3-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate?
The InChIKey is STLOGSQWBNYFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4NO5/c1-4-34-25(32)24(16(2)31-18-7-14-22(27)23(15-18)33-3)17-5-8-19(9-6-17)35-20-10-12-21(13-11-20)36-26(28,29)30/h5-15,31H,4H2,1-3H3.
What are the key properties of ethyl 3-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate?
ethyl 3-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate has a molecular weight of 505.46 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluoro-3-methoxyanilino)-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]but-2-enoate is sourced from PubChem (CID 172695615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).