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

C16H16N2O4 — CID 7854718

IUPAC(3-cyano-4-imino-2-oxopentyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C16H16N2O4/c1-11(18)14(9-17)15(19)10-22-16(20)8-5-12-3-6-13(21-2)7-4-12/h3-8,14,18H,10H2,1-2H3/b8-5+,18-11+
InChIKeyKSAHZGFRNWKORP-OKSYWBHRSA-N
MW300.31 g/mol
LogP2.00
Rot. Bonds7

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

(3-cyano-4-imino-2-oxopentyl) (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 7854718) 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-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID7854718
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(3-cyano-4-imino-2-oxopentyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C16H16N2O4/c1-11(18)14(9-17)15(19)10-22-16(20)8-5-12-3-6-13(21-2)7-4-12/h3-8,14,18H,10H2,1-2H3/b8-5+,18-11+
InChIKeyKSAHZGFRNWKORP-OKSYWBHRSA-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

[(3R)-3-cyano-4-imino-2-oxopentyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7250466
(3-cyano-4-imino-2-oxopentyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 7956623
4-[3-(4-methoxyphenyl)prop-2-enoyloxy]but-2-ynyl 3-(4-methoxyphenyl)prop-2-enoate
CID 5113782
ethyl (E)-3-(4-methoxyphenyl)prop-2-enimidate
CID 13378718
(3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate
CID 7762052
(3-cyano-4-imino-2-oxopentyl) 6-methoxy-2-phenylquinoline-4-carboxylate
CID 7132345
[(3R)-3-cyano-4-imino-2-oxopentyl] 2-(4-propanoylphenoxy)acetate
CID 7855040
methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate
CID 54117428
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
[(2S)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 93483150

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 7854718) is (3-cyano-4-imino-2-oxopentyl) (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) (E)-3-(4-methoxyphenyl)prop-2-enoate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is KSAHZGFRNWKORP-OKSYWBHRSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-11(18)14(9-17)15(19)10-22-16(20)8-5-12-3-6-13(21-2)7-4-12/h3-8,14,18H,10H2,1-2H3/b8-5+,18-11+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
(3-cyano-4-imino-2-oxopentyl) (E)-3-(4-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-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7854718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).