[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C20H18F2N2O5 — CID 9011002

IUPAC[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H18F2N2O5/c1-28-15-6-2-13(3-7-15)4-9-20(27)29-12-19(26)23-11-18(25)24-14-5-8-16(21)17(22)10-14/h2-10H,11-12H2,1H3,(H,23,26)(H,24,25)/b9-4+
InChIKeyBXIPBYHGNKYFSB-RUDMXATFSA-N
MW404.37 g/mol
LogP2.28
Rot. Bonds8

About [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 9011002) has the molecular formula C20H18F2N2O5 and a molecular weight of 404.37 g/mol. Its IUPAC name is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID9011002
Molecular FormulaC20H18F2N2O5
Molecular Weight404.37 g/mol
Exact Mass404.12
IUPAC Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H18F2N2O5/c1-28-15-6-2-13(3-7-15)4-9-20(27)29-12-19(26)23-11-18(25)24-14-5-8-16(21)17(22)10-14/h2-10H,11-12H2,1H3,(H,23,26)(H,24,25)/b9-4+
InChIKeyBXIPBYHGNKYFSB-RUDMXATFSA-N
XLogP2.28
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018627
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 5116576
[2-(3,4-difluoroanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653913
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 71953447
(E)-N-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 897806
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-ethoxyphenyl)prop-2-enoate
CID 71953261
[2-(3,4-difluorophenyl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861134
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552651
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516516
N-(3,4-difluorophenyl)-2-[(4-methoxyphenyl)carbamothioylamino]acetamide
CID 8682019
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 9011066
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2495762

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 9011002) is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)cc1.
What is the InChIKey of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is BXIPBYHGNKYFSB-RUDMXATFSA-N. The full InChI is InChI=1S/C20H18F2N2O5/c1-28-15-6-2-13(3-7-15)4-9-20(27)29-12-19(26)23-11-18(25)24-14-5-8-16(21)17(22)10-14/h2-10H,11-12H2,1H3,(H,23,26)(H,24,25)/b9-4+.
What are the key properties of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 404.37 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9011002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).