[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

C19H16Cl2FNO3 — CID 7880625

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESCc1cc(C)c(NC(=O)COC(=O)/C=C/c2ccc(F)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C19H16Cl2FNO3/c1-11-7-12(2)19(15(21)8-11)23-17(24)10-26-18(25)6-4-13-3-5-16(22)14(20)9-13/h3-9H,10H2,1-2H3,(H,23,24)/b6-4+
InChIKeyXKUQNVGDNBKQTF-GQCTYLIASA-N
MW396.25 g/mol
LogP4.94
Rot. Bonds5

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (PubChem CID 7880625) has the molecular formula C19H16Cl2FNO3 and a molecular weight of 396.25 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
PubChem CID7880625
Molecular FormulaC19H16Cl2FNO3
Molecular Weight396.25 g/mol
Exact Mass395.05
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
SMILESCc1cc(C)c(NC(=O)COC(=O)/C=C/c2ccc(F)c(Cl)c2)c(Cl)c1
InChIInChI=1S/C19H16Cl2FNO3/c1-11-7-12(2)19(15(21)8-11)23-17(24)10-26-18(25)6-4-13-3-5-16(22)14(20)9-13/h3-9H,10H2,1-2H3,(H,23,24)/b6-4+
InChIKeyXKUQNVGDNBKQTF-GQCTYLIASA-N
XLogP4.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 54.94
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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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate (CID 7880625) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is Cc1cc(C)c(NC(=O)COC(=O)/C=C/c2ccc(F)c(Cl)c2)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
The InChIKey is XKUQNVGDNBKQTF-GQCTYLIASA-N. The full InChI is InChI=1S/C19H16Cl2FNO3/c1-11-7-12(2)19(15(21)8-11)23-17(24)10-26-18(25)6-4-13-3-5-16(22)14(20)9-13/h3-9H,10H2,1-2H3,(H,23,24)/b6-4+.
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate has a molecular weight of 396.25 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7880625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).