[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate

C19H17BrN2O5 — CID 1407266

IUPAC[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate
SMILESCOc1cc(/C=C(\C#N)C(=O)NC(C)C)ccc1OC(=O)c1ccc(Br)o1
InChIInChI=1S/C19H17BrN2O5/c1-11(2)22-18(23)13(10-21)8-12-4-5-14(16(9-12)25-3)27-19(24)15-6-7-17(20)26-15/h4-9,11H,1-3H3,(H,22,23)/b13-8+
InChIKeyLBWIUTNSDMNMSR-MDWZMJQESA-N
MW433.26 g/mol
LogP3.70
Rot. Bonds6

About [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate

[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate (PubChem CID 1407266) has the molecular formula C19H17BrN2O5 and a molecular weight of 433.26 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate
PubChem CID1407266
Molecular FormulaC19H17BrN2O5
Molecular Weight433.26 g/mol
Exact Mass432.03
IUPAC Name[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate
SMILESCOc1cc(/C=C(\C#N)C(=O)NC(C)C)ccc1OC(=O)c1ccc(Br)o1
InChIInChI=1S/C19H17BrN2O5/c1-11(2)22-18(23)13(10-21)8-12-4-5-14(16(9-12)25-3)27-19(24)15-6-7-17(20)26-15/h4-9,11H,1-3H3,(H,22,23)/b13-8+
InChIKeyLBWIUTNSDMNMSR-MDWZMJQESA-N
XLogP3.70
TPSA101.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.26
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2,2-dimethylpropanoate
CID 716864
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] butanoate
CID 19184409
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 19182152
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-bromophenoxy)acetate
CID 19179588
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate
CID 39114420
(Z)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 19183683
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzoate
CID 19182117
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 19179623
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 2713962
(E)-2-cyano-3-(4-methoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 6034042
(Z)-2-cyano-3-(4-ethylphenyl)-N-propan-2-ylprop-2-enamide
CID 2713943
methyl 5-[[4-[3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 3946798

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate (CID 1407266) is [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate is COc1cc(/C=C(\C#N)C(=O)NC(C)C)ccc1OC(=O)c1ccc(Br)o1.
What is the InChIKey of [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate?
The InChIKey is LBWIUTNSDMNMSR-MDWZMJQESA-N. The full InChI is InChI=1S/C19H17BrN2O5/c1-11(2)22-18(23)13(10-21)8-12-4-5-14(16(9-12)25-3)27-19(24)15-6-7-17(20)26-15/h4-9,11H,1-3H3,(H,22,23)/b13-8+.
What are the key properties of [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate?
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate has a molecular weight of 433.26 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 1407266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).