[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate

C17H13BrN2O4 — CID 7560112

IUPAC[(2S)-1-(4-bromoanilino)-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)Nc1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O4/c1-11(16(21)20-14-6-4-13(18)5-7-14)24-17(22)12(10-19)9-15-3-2-8-23-15/h2-9,11H,1H3,(H,20,21)/b12-9+/t11-/m0/s1
InChIKeyRXLODJLTBFQOFQ-UTEVDWOZSA-N
MW389.21 g/mol
LogP3.52
Rot. Bonds5

About [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate

[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate (PubChem CID 7560112) has the molecular formula C17H13BrN2O4 and a molecular weight of 389.21 g/mol. Its IUPAC name is [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
PubChem CID7560112
Molecular FormulaC17H13BrN2O4
Molecular Weight389.21 g/mol
Exact Mass388.01
IUPAC Name[(2S)-1-(4-bromoanilino)-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)Nc1ccc(Br)cc1
InChIInChI=1S/C17H13BrN2O4/c1-11(16(21)20-14-6-4-13(18)5-7-14)24-17(22)12(10-19)9-15-3-2-8-23-15/h2-9,11H,1H3,(H,20,21)/b12-9+/t11-/m0/s1
InChIKeyRXLODJLTBFQOFQ-UTEVDWOZSA-N
XLogP3.52
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 53.52
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

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7914478
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560069
methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5467940
[(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
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-2-cyanoprop-2-enoate
CID 3971972
(E)-2-cyano-3-(furan-2-yl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 954076
[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739573
ethyl (Z)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5337852
2-cyano-3-(furan-2-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2888047
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(furan-2-yl)prop-2-enamide
CID 7912177
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560272

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate (CID 7560112) is [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(4-bromoanilino)-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)Nc1ccc(Br)cc1.
What is the InChIKey of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The InChIKey is RXLODJLTBFQOFQ-UTEVDWOZSA-N. The full InChI is InChI=1S/C17H13BrN2O4/c1-11(16(21)20-14-6-4-13(18)5-7-14)24-17(22)12(10-19)9-15-3-2-8-23-15/h2-9,11H,1H3,(H,20,21)/b12-9+/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate has a molecular weight of 389.21 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 7560112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).