[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)prop-2-enoate

C17H11Cl3FNO3 — CID 5061427

IUPAC[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1c(F)cccc1Cl)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H11Cl3FNO3/c18-10-6-11(19)8-12(7-10)22-16(23)9-25-17(24)5-4-13-14(20)2-1-3-15(13)21/h1-8H,9H2,(H,22,23)
InChIKeyQSKIADIOYPVSBA-UHFFFAOYSA-N
MW402.64 g/mol
LogP4.98
Rot. Bonds5

About [2-(3,5-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)prop-2-enoate

[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)prop-2-enoate (PubChem CID 5061427) has the molecular formula C17H11Cl3FNO3 and a molecular weight of 402.64 g/mol. Its IUPAC name is [2-(3,5-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)prop-2-enoate
PubChem CID5061427
Molecular FormulaC17H11Cl3FNO3
Molecular Weight402.64 g/mol
Exact Mass400.98
IUPAC Name[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1c(F)cccc1Cl)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H11Cl3FNO3/c18-10-6-11(19)8-12(7-10)22-16(23)9-25-17(24)5-4-13-14(20)2-1-3-15(13)21/h1-8H,9H2,(H,22,23)
InChIKeyQSKIADIOYPVSBA-UHFFFAOYSA-N
XLogP4.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.64
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736386
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736477
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191670
[2-(2-ethoxyanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7709550
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736387
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 16617544
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880924
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516068
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874260
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736333
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2414185

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)prop-2-enoate (CID 5061427) is [2-(3,5-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(3,5-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(3,5-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)prop-2-enoate is O=C(COC(=O)C=Cc1c(F)cccc1Cl)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of [2-(3,5-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)prop-2-enoate?
The InChIKey is QSKIADIOYPVSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl3FNO3/c18-10-6-11(19)8-12(7-10)22-16(23)9-25-17(24)5-4-13-14(20)2-1-3-15(13)21/h1-8H,9H2,(H,22,23).
What are the key properties of [2-(3,5-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)prop-2-enoate?
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)prop-2-enoate has a molecular weight of 402.64 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichloroanilino)-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 5061427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).