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

C18H14Cl3NO3 — CID 1191653

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)C=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H14Cl3NO3/c1-11-13(19)3-2-4-16(11)22-17(23)10-25-18(24)8-6-12-5-7-14(20)15(21)9-12/h2-9H,10H2,1H3,(H,22,23)
InChIKeyBVHLNVLBHRFOEH-UHFFFAOYSA-N
MW398.67 g/mol
LogP5.15
Rot. Bonds5

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

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 1191653) has the molecular formula C18H14Cl3NO3 and a molecular weight of 398.67 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID1191653
Molecular FormulaC18H14Cl3NO3
Molecular Weight398.67 g/mol
Exact Mass397.00
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)C=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H14Cl3NO3/c1-11-13(19)3-2-4-16(11)22-17(23)10-25-18(24)8-6-12-5-7-14(20)15(21)9-12/h2-9H,10H2,1H3,(H,22,23)
InChIKeyBVHLNVLBHRFOEH-UHFFFAOYSA-N
XLogP5.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.67
LogP ≤ 55.15
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-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 1191652
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791005
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4987646
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 4613514
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 4997885
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-naphthalen-1-ylprop-2-enoate
CID 1193113
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191670
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 28597676
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 46793025
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533861
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627275
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880997

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate (CID 1191653) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate is Cc1c(Cl)cccc1NC(=O)COC(=O)C=Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is BVHLNVLBHRFOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3NO3/c1-11-13(19)3-2-4-16(11)22-17(23)10-25-18(24)8-6-12-5-7-14(20)15(21)9-12/h2-9H,10H2,1H3,(H,22,23).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 398.67 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 1191653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).