[2-(2-acetylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

C21H19F2NO6 — CID 2125651

IUPAC[2-(2-acetylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2ccccc2C(C)=O)ccc1OC(F)F
InChIInChI=1S/C21H19F2NO6/c1-13(25)15-5-3-4-6-16(15)24-19(26)12-29-20(27)10-8-14-7-9-17(30-21(22)23)18(11-14)28-2/h3-11,21H,12H2,1-2H3,(H,24,26)/b10-8+
InChIKeyWTBPSVOQVUVUGY-CSKARUKUSA-N
MW419.38 g/mol
LogP3.69
Rot. Bonds9

About [2-(2-acetylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

[2-(2-acetylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 2125651) has the molecular formula C21H19F2NO6 and a molecular weight of 419.38 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID2125651
Molecular FormulaC21H19F2NO6
Molecular Weight419.38 g/mol
Exact Mass419.12
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2ccccc2C(C)=O)ccc1OC(F)F
InChIInChI=1S/C21H19F2NO6/c1-13(25)15-5-3-4-6-16(15)24-19(26)12-29-20(27)10-8-14-7-9-17(30-21(22)23)18(11-14)28-2/h3-11,21H,12H2,1-2H3,(H,24,26)/b10-8+
InChIKeyWTBPSVOQVUVUGY-CSKARUKUSA-N
XLogP3.69
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.69
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

[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2503702
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2402269
[2-(2-acetylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4621174
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2546132
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2601398
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2406006
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882686
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892691
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726739
N-(2-acetylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 75981698
[2-(2-methoxyphenyl)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892629
methyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
CID 71823195

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (CID 2125651) is [2-(2-acetylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)Nc2ccccc2C(C)=O)ccc1OC(F)F.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is WTBPSVOQVUVUGY-CSKARUKUSA-N. The full InChI is InChI=1S/C21H19F2NO6/c1-13(25)15-5-3-4-6-16(15)24-19(26)12-29-20(27)10-8-14-7-9-17(30-21(22)23)18(11-14)28-2/h3-11,21H,12H2,1-2H3,(H,24,26)/b10-8+.
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 419.38 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 2125651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).