[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate

C20H19Cl2NO4 — CID 42985001

IUPAC[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H19Cl2NO4/c1-3-26-16-8-4-14(5-9-16)6-11-19(24)27-13(2)20(25)23-18-10-7-15(21)12-17(18)22/h4-13H,3H2,1-2H3,(H,23,25)/b11-6+
InChIKeyGUGHOOYIBSHEGZ-IZZDOVSWSA-N
MW408.28 g/mol
LogP4.98
Rot. Bonds7

About [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate

[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 42985001) has the molecular formula C20H19Cl2NO4 and a molecular weight of 408.28 g/mol. Its IUPAC name is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID42985001
Molecular FormulaC20H19Cl2NO4
Molecular Weight408.28 g/mol
Exact Mass407.07
IUPAC Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H19Cl2NO4/c1-3-26-16-8-4-14(5-9-16)6-11-19(24)27-13(2)20(25)23-18-10-7-15(21)12-17(18)22/h4-13H,3H2,1-2H3,(H,23,25)/b11-6+
InChIKeyGUGHOOYIBSHEGZ-IZZDOVSWSA-N
XLogP4.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852841
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486141
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673249
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 42985657
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-but-2-enoate
CID 7981052
(1-anilino-1-oxopropan-2-yl) (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 78763934
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8741237
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 6035076
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852975
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4051270
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6105321
3-(4-butoxyphenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 4088773

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate (CID 42985001) is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate is CCOc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is GUGHOOYIBSHEGZ-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H19Cl2NO4/c1-3-26-16-8-4-14(5-9-16)6-11-19(24)27-13(2)20(25)23-18-10-7-15(21)12-17(18)22/h4-13H,3H2,1-2H3,(H,23,25)/b11-6+.
What are the key properties of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate?
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 408.28 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 42985001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).