[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate

C17H12Cl2N2O4 — CID 7560069

IUPAC[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C(C#N)=C/c1ccco1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C17H12Cl2N2O4/c1-10(16(22)21-14-6-2-5-13(18)15(14)19)25-17(23)11(9-20)8-12-4-3-7-24-12/h2-8,10H,1H3,(H,21,22)/b11-8+/t10-/m0/s1
InChIKeyNFCVZEXLRSTRJN-NGPGYTDTSA-N
MW379.20 g/mol
LogP4.06
Rot. Bonds5

About [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate

[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate (PubChem CID 7560069) has the molecular formula C17H12Cl2N2O4 and a molecular weight of 379.20 g/mol. Its IUPAC name is [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
PubChem CID7560069
Molecular FormulaC17H12Cl2N2O4
Molecular Weight379.20 g/mol
Exact Mass378.02
IUPAC Name[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
SMILESC[C@H](OC(=O)/C(C#N)=C/c1ccco1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C17H12Cl2N2O4/c1-10(16(22)21-14-6-2-5-13(18)15(14)19)25-17(23)11(9-20)8-12-4-3-7-24-12/h2-8,10H,1H3,(H,21,22)/b11-8+/t10-/m0/s1
InChIKeyNFCVZEXLRSTRJN-NGPGYTDTSA-N
XLogP4.06
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560112
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7914478
methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5467940
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560272
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560149
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560131
ethyl (Z)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5337852
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581416
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 6035076
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2625888
2-cyano-N-(2-fluorophenyl)-3-(furan-2-yl)prop-2-enamide
CID 842183
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-2-cyanoprop-2-enoate
CID 3971972

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate (CID 7560069) is [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate is C[C@H](OC(=O)/C(C#N)=C/c1ccco1)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The InChIKey is NFCVZEXLRSTRJN-NGPGYTDTSA-N. The full InChI is InChI=1S/C17H12Cl2N2O4/c1-10(16(22)21-14-6-2-5-13(18)15(14)19)25-17(23)11(9-20)8-12-4-3-7-24-12/h2-8,10H,1H3,(H,21,22)/b11-8+/t10-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate has a molecular weight of 379.20 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 7560069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).