(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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Related Compounds

[4-(2-methoxy-2-oxoethyl)phenyl]methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
CID 145314432
benzyl (2E)-2-ethenylpenta-2,4-dienoate
CID 145309058
benzene;(2-carbamoylphenyl)methyl formate
CID 174940813
benzyl (2E)-2-[(E)-1-aminoprop-1-enyl]penta-2,4-dienoate
CID 178142663
(2-carbamoylphenyl)methyl 5-amino-2-methylbenzoate
CID 61322116
[4-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]oxyphenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
CID 129259222
2-[2-(methoxymethyl)phenyl]benzamide
CID 130398791
2-(dibromomethoxymethyl)benzamide
CID 142794227
2-[(3-amino-5-bromophenoxy)methyl]benzamide
CID 103588227
but-2-enyl 2-(methoxymethyl)benzoate
CID 76861630
(2-carbamoylphenyl)methyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 61315853
(3-ethyloxetan-3-yl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
CID 144720220

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).