[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 3-(3,4-dichlorophenyl)prop-2-enoate

C19H16Cl3NO3 — CID 3591776

IUPAC[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)C=Cc2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C19H16Cl3NO3/c1-11-3-6-14(10-16(11)21)23-19(25)12(2)26-18(24)8-5-13-4-7-15(20)17(22)9-13/h3-10,12H,1-2H3,(H,23,25)
InChIKeySFPOSRXLVWSBKD-UHFFFAOYSA-N
MW412.70 g/mol
LogP5.54
Rot. Bonds5

About [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 3-(3,4-dichlorophenyl)prop-2-enoate

[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 3591776) has the molecular formula C19H16Cl3NO3 and a molecular weight of 412.70 g/mol. Its IUPAC name is [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID3591776
Molecular FormulaC19H16Cl3NO3
Molecular Weight412.70 g/mol
Exact Mass411.02
IUPAC Name[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)C=Cc2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C19H16Cl3NO3/c1-11-3-6-14(10-16(11)21)23-19(25)12(2)26-18(24)8-5-13-4-7-15(20)17(22)9-13/h3-10,12H,1-2H3,(H,23,25)
InChIKeySFPOSRXLVWSBKD-UHFFFAOYSA-N
XLogP5.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 55.54
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

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7709593
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 8636802
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 8636808
[1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 6244851
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882958
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)prop-2-enoate
CID 4003551
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2101542
[1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 42974248
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880873
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 4108023
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953080
[(2S)-1-[3-chloro-4-(difluoromethoxy)anilino]-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 92775927

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 3-(3,4-dichlorophenyl)prop-2-enoate (CID 3591776) is [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 3-(3,4-dichlorophenyl)prop-2-enoate is Cc1ccc(NC(=O)C(C)OC(=O)C=Cc2ccc(Cl)c(Cl)c2)cc1Cl.
What is the InChIKey of [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is SFPOSRXLVWSBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3NO3/c1-11-3-6-14(10-16(11)21)23-19(25)12(2)26-18(24)8-5-13-4-7-15(20)17(22)9-13/h3-10,12H,1-2H3,(H,23,25).
What are the key properties of [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 3-(3,4-dichlorophenyl)prop-2-enoate?
[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 412.70 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl] 3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 3591776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).