(3-cyano-4-imino-2-oxopentyl) (E)-3-(2-methoxyphenyl)prop-2-enoate

C16H16N2O4 — CID 7956623

IUPAC(3-cyano-4-imino-2-oxopentyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)/C=C/c1ccccc1OC
InChIInChI=1S/C16H16N2O4/c1-11(18)13(9-17)14(19)10-22-16(20)8-7-12-5-3-4-6-15(12)21-2/h3-8,13,18H,10H2,1-2H3/b8-7+,18-11+
InChIKeyVHQWBHQGYSJBKM-DHELDDLOSA-N
MW300.31 g/mol
LogP2.00
Rot. Bonds7

About (3-cyano-4-imino-2-oxopentyl) (E)-3-(2-methoxyphenyl)prop-2-enoate

(3-cyano-4-imino-2-oxopentyl) (E)-3-(2-methoxyphenyl)prop-2-enoate (PubChem CID 7956623) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) (E)-3-(2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
PubChem CID7956623
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(3-cyano-4-imino-2-oxopentyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)/C=C/c1ccccc1OC
InChIInChI=1S/C16H16N2O4/c1-11(18)13(9-17)14(19)10-22-16(20)8-7-12-5-3-4-6-15(12)21-2/h3-8,13,18H,10H2,1-2H3/b8-7+,18-11+
InChIKeyVHQWBHQGYSJBKM-DHELDDLOSA-N
XLogP2.00
TPSA100.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-cyano-4-imino-2-oxopentyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7854718
[(3R)-3-cyano-4-imino-2-oxopentyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7250466
(3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate
CID 7762052
[2-(dimethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2097828
(2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541550
phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541811
(3,3-dimethyl-2-oxobutyl) 3-(2-methoxyphenyl)prop-2-enoate
CID 3632241
(3-cyano-4-imino-2-oxopentyl) 2-phenoxybenzoate
CID 7247535
[2-(ethylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4223995
[2-(2-methylpropylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 71953961
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2444614
[2-(4-fluorophenyl)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4878019

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) (E)-3-(2-methoxyphenyl)prop-2-enoate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) (E)-3-(2-methoxyphenyl)prop-2-enoate (CID 7956623) is (3-cyano-4-imino-2-oxopentyl) (E)-3-(2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) (E)-3-(2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) (E)-3-(2-methoxyphenyl)prop-2-enoate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)/C=C/c1ccccc1OC.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) (E)-3-(2-methoxyphenyl)prop-2-enoate?
The InChIKey is VHQWBHQGYSJBKM-DHELDDLOSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-11(18)13(9-17)14(19)10-22-16(20)8-7-12-5-3-4-6-15(12)21-2/h3-8,13,18H,10H2,1-2H3/b8-7+,18-11+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) (E)-3-(2-methoxyphenyl)prop-2-enoate?
(3-cyano-4-imino-2-oxopentyl) (E)-3-(2-methoxyphenyl)prop-2-enoate has a molecular weight of 300.31 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) (E)-3-(2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7956623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).