[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C26H16F3NO5 — CID 41223777

IUPAC[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H16F3NO5/c27-26(28,29)16-11-8-15(9-12-16)10-13-22(32)35-14-21(31)30-20-7-3-6-19-23(20)25(34)18-5-2-1-4-17(18)24(19)33/h1-13H,14H2,(H,30,31)/b13-10+
InChIKeyIQSPZCREOYNYAV-JLHYYAGUSA-N
MW479.41 g/mol
LogP4.68
Rot. Bonds5

About [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 41223777) has the molecular formula C26H16F3NO5 and a molecular weight of 479.41 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID41223777
Molecular FormulaC26H16F3NO5
Molecular Weight479.41 g/mol
Exact Mass479.10
IUPAC Name[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H16F3NO5/c27-26(28,29)16-11-8-15(9-12-16)10-13-22(32)35-14-21(31)30-20-7-3-6-19-23(20)25(34)18-5-2-1-4-17(18)24(19)33/h1-13H,14H2,(H,30,31)/b13-10+
InChIKeyIQSPZCREOYNYAV-JLHYYAGUSA-N
XLogP4.68
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 3-phenylprop-2-enoate
CID 3692079
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate
CID 71953472
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4286970
[2-oxo-2-(2-phenylanilino)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 29142790
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690200
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355471
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 3592243
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 4848884
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355478
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6212353
[2-(2-cyanoanilino)-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4787169
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7764724

Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 41223777) is [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(C(F)(F)F)cc1)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is IQSPZCREOYNYAV-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H16F3NO5/c27-26(28,29)16-11-8-15(9-12-16)10-13-22(32)35-14-21(31)30-20-7-3-6-19-23(20)25(34)18-5-2-1-4-17(18)24(19)33/h1-13H,14H2,(H,30,31)/b13-10+.
What are the key properties of [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 479.41 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 41223777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).