1-O-ethyl 5-O-methyl 3-(4-bromophenyl)-2-cyano-4-methylidenepentanedioate

C16H16BrNO4 — CID 101403200

IUPAC1-O-ethyl 5-O-methyl 3-(4-bromophenyl)-2-cyano-4-methylidenepentanedioate
SMILESC=C(C(=O)OC)C(c1ccc(Br)cc1)C(C#N)C(=O)OCC
InChIInChI=1S/C16H16BrNO4/c1-4-22-16(20)13(9-18)14(10(2)15(19)21-3)11-5-7-12(17)8-6-11/h5-8,13-14H,2,4H2,1,3H3
InChIKeyMAFDBXYWXGKUIM-UHFFFAOYSA-N
MW366.21 g/mol
LogP2.96
Rot. Bonds6

About 1-O-ethyl 5-O-methyl 3-(4-bromophenyl)-2-cyano-4-methylidenepentanedioate

1-O-ethyl 5-O-methyl 3-(4-bromophenyl)-2-cyano-4-methylidenepentanedioate (PubChem CID 101403200) has the molecular formula C16H16BrNO4 and a molecular weight of 366.21 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl 3-(4-bromophenyl)-2-cyano-4-methylidenepentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl 3-(4-bromophenyl)-2-cyano-4-methylidenepentanedioate
PubChem CID101403200
Molecular FormulaC16H16BrNO4
Molecular Weight366.21 g/mol
Exact Mass365.03
IUPAC Name1-O-ethyl 5-O-methyl 3-(4-bromophenyl)-2-cyano-4-methylidenepentanedioate
SMILESC=C(C(=O)OC)C(c1ccc(Br)cc1)C(C#N)C(=O)OCC
InChIInChI=1S/C16H16BrNO4/c1-4-22-16(20)13(9-18)14(10(2)15(19)21-3)11-5-7-12(17)8-6-11/h5-8,13-14H,2,4H2,1,3H3
InChIKeyMAFDBXYWXGKUIM-UHFFFAOYSA-N
XLogP2.96
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 5-O-methyl 3-(4-chlorophenyl)-2-cyano-4-methylidenepentanedioate
CID 101403201
1-O-ethyl 5-O-methyl (3R)-3-(4-bromophenyl)-2,4-dimethylidenepentanedioate
CID 72701379
ethyl 3-(4-bromophenyl)-2-cyano-3-(2-methylphenyl)propanoate
CID 67015643
4-bromobenzaldehyde;methyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 160757288
ethyl 2-[(4-bromophenyl)-fluoromethyl]prop-2-enoate
CID 165388443
methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate
CID 94270675
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 2-(4-bromophenyl)-2-isocyanoacetate
CID 139260188
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
ethyl (2S)-2-(4-bromophenyl)-2-fluoroacetate
CID 125041350
ethyl 4-(4-bromophenyl)-4-hydroxy-2-methylidenebutanoate
CID 11958195
ethyl 2-[anilino-(4-bromophenyl)methyl]prop-2-enoate
CID 123595092

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl 3-(4-bromophenyl)-2-cyano-4-methylidenepentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl 3-(4-bromophenyl)-2-cyano-4-methylidenepentanedioate (CID 101403200) is 1-O-ethyl 5-O-methyl 3-(4-bromophenyl)-2-cyano-4-methylidenepentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl 3-(4-bromophenyl)-2-cyano-4-methylidenepentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl 3-(4-bromophenyl)-2-cyano-4-methylidenepentanedioate is C=C(C(=O)OC)C(c1ccc(Br)cc1)C(C#N)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 5-O-methyl 3-(4-bromophenyl)-2-cyano-4-methylidenepentanedioate?
The InChIKey is MAFDBXYWXGKUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4/c1-4-22-16(20)13(9-18)14(10(2)15(19)21-3)11-5-7-12(17)8-6-11/h5-8,13-14H,2,4H2,1,3H3.
What are the key properties of 1-O-ethyl 5-O-methyl 3-(4-bromophenyl)-2-cyano-4-methylidenepentanedioate?
1-O-ethyl 5-O-methyl 3-(4-bromophenyl)-2-cyano-4-methylidenepentanedioate has a molecular weight of 366.21 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl 3-(4-bromophenyl)-2-cyano-4-methylidenepentanedioate is sourced from PubChem (CID 101403200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).