(2-carbamoylphenyl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate

C16H17NO3 — CID 143135294

IUPAC(2-carbamoylphenyl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
SMILESC=C/C=C(\C=C/C)C(=O)OCc1ccccc1C(N)=O
InChIInChI=1S/C16H17NO3/c1-3-7-12(8-4-2)16(19)20-11-13-9-5-6-10-14(13)15(17)18/h3-10H,1,11H2,2H3,(H2,17,18)/b8-4-,12-7+
InChIKeyYYLWLTFEJMHNMB-OPVKSPCESA-N
MW271.32 g/mol
LogP2.52
Rot. Bonds6

About (2-carbamoylphenyl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate

(2-carbamoylphenyl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate (PubChem CID 143135294) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is (2-carbamoylphenyl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate.

Molecular Properties

Compound Name(2-carbamoylphenyl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
PubChem CID143135294
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name(2-carbamoylphenyl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
SMILESC=C/C=C(\C=C/C)C(=O)OCc1ccccc1C(N)=O
InChIInChI=1S/C16H17NO3/c1-3-7-12(8-4-2)16(19)20-11-13-9-5-6-10-14(13)15(17)18/h3-10H,1,11H2,2H3,(H2,17,18)/b8-4-,12-7+
InChIKeyYYLWLTFEJMHNMB-OPVKSPCESA-N
XLogP2.52
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-carbamoylphenyl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate?
The IUPAC name of (2-carbamoylphenyl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate (CID 143135294) is (2-carbamoylphenyl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate.
What is the SMILES notation for (2-carbamoylphenyl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate?
The canonical SMILES for (2-carbamoylphenyl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate is C=C/C=C(\C=C/C)C(=O)OCc1ccccc1C(N)=O.
What is the InChIKey of (2-carbamoylphenyl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate?
The InChIKey is YYLWLTFEJMHNMB-OPVKSPCESA-N. The full InChI is InChI=1S/C16H17NO3/c1-3-7-12(8-4-2)16(19)20-11-13-9-5-6-10-14(13)15(17)18/h3-10H,1,11H2,2H3,(H2,17,18)/b8-4-,12-7+.
What are the key properties of (2-carbamoylphenyl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate?
(2-carbamoylphenyl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate has a molecular weight of 271.32 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoylphenyl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate is sourced from PubChem (CID 143135294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).