[2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate

C17H12Cl3NO3 — CID 3493872

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl3NO3/c18-12-4-6-14(7-5-12)21-16(22)10-24-17(23)8-2-11-1-3-13(19)9-15(11)20/h1-9H,10H2,(H,21,22)
InChIKeyUHLBBTLVPLRYNM-UHFFFAOYSA-N
MW384.65 g/mol
LogP4.84
Rot. Bonds5

About [2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate

[2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 3493872) has the molecular formula C17H12Cl3NO3 and a molecular weight of 384.65 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID3493872
Molecular FormulaC17H12Cl3NO3
Molecular Weight384.65 g/mol
Exact Mass382.99
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl3NO3/c18-12-4-6-14(7-5-12)21-16(22)10-24-17(23)8-2-11-1-3-13(19)9-15(11)20/h1-9H,10H2,(H,21,22)
InChIKeyUHLBBTLVPLRYNM-UHFFFAOYSA-N
XLogP4.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.65
LogP ≤ 54.84
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-(4-acetamidoanilino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867860
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7873938
[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 4126741
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 16595484
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3878959
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2515883
(2-benzamido-2-oxoethyl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867816
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874260
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2515900
4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851828
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516436

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate (CID 3493872) is [2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate is O=C(COC(=O)C=Cc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is UHLBBTLVPLRYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3NO3/c18-12-4-6-14(7-5-12)21-16(22)10-24-17(23)8-2-11-1-3-13(19)9-15(11)20/h1-9H,10H2,(H,21,22).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate?
[2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 384.65 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 3493872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).