2-[4-(2-isocyano-3-methoxy-3-oxoprop-1-enyl)phenoxy]ethyl 2-methylprop-2-enoate

C17H17NO5 — CID 76604049

IUPAC2-[4-(2-isocyano-3-methoxy-3-oxoprop-1-enyl)phenoxy]ethyl 2-methylprop-2-enoate
SMILES[C-]#[N+]C(=Cc1ccc(OCCOC(=O)C(=C)C)cc1)C(=O)OC
InChIInChI=1S/C17H17NO5/c1-12(2)16(19)23-10-9-22-14-7-5-13(6-8-14)11-15(18-3)17(20)21-4/h5-8,11H,1,9-10H2,2,4H3
InChIKeyVNTOZGBBBSZEFZ-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.62
Rot. Bonds7

About 2-[4-(2-isocyano-3-methoxy-3-oxoprop-1-enyl)phenoxy]ethyl 2-methylprop-2-enoate

2-[4-(2-isocyano-3-methoxy-3-oxoprop-1-enyl)phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 76604049) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[4-(2-isocyano-3-methoxy-3-oxoprop-1-enyl)phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-(2-isocyano-3-methoxy-3-oxoprop-1-enyl)phenoxy]ethyl 2-methylprop-2-enoate
PubChem CID76604049
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name2-[4-(2-isocyano-3-methoxy-3-oxoprop-1-enyl)phenoxy]ethyl 2-methylprop-2-enoate
SMILES[C-]#[N+]C(=Cc1ccc(OCCOC(=O)C(=C)C)cc1)C(=O)OC
InChIInChI=1S/C17H17NO5/c1-12(2)16(19)23-10-9-22-14-7-5-13(6-8-14)11-15(18-3)17(20)21-4/h5-8,11H,1,9-10H2,2,4H3
InChIKeyVNTOZGBBBSZEFZ-UHFFFAOYSA-N
XLogP2.62
TPSA66.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-acetamidophenoxy)ethyl 2-methylprop-2-enoate
CID 70603305
2-methoxyethyl (2Z)-2-[[4-[2-[4-[(Z)-2-(2-methoxyethoxycarbonyl)-3-oxobut-1-enyl]phenoxy]ethoxy]phenyl]methylidene]-3-oxobutanoate
CID 21235502
2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate
CID 22239251
2-[4-[4-(2-propanoyloxyethoxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 163508715
2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 19020041
2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 21252575
methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 58785408
(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 58444443
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735
3-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]sulfanylphenoxy]propyl 2-methylprop-2-enoate
CID 59739169
4-O-methyl 1-O-[4-[4-[(E)-3-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]butyl] 2-methylidenebutanedioate
CID 154625004
3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate
CID 23544685

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-isocyano-3-methoxy-3-oxoprop-1-enyl)phenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-(2-isocyano-3-methoxy-3-oxoprop-1-enyl)phenoxy]ethyl 2-methylprop-2-enoate (CID 76604049) is 2-[4-(2-isocyano-3-methoxy-3-oxoprop-1-enyl)phenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-(2-isocyano-3-methoxy-3-oxoprop-1-enyl)phenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-(2-isocyano-3-methoxy-3-oxoprop-1-enyl)phenoxy]ethyl 2-methylprop-2-enoate is [C-]#[N+]C(=Cc1ccc(OCCOC(=O)C(=C)C)cc1)C(=O)OC.
What is the InChIKey of 2-[4-(2-isocyano-3-methoxy-3-oxoprop-1-enyl)phenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is VNTOZGBBBSZEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-12(2)16(19)23-10-9-22-14-7-5-13(6-8-14)11-15(18-3)17(20)21-4/h5-8,11H,1,9-10H2,2,4H3.
What are the key properties of 2-[4-(2-isocyano-3-methoxy-3-oxoprop-1-enyl)phenoxy]ethyl 2-methylprop-2-enoate?
2-[4-(2-isocyano-3-methoxy-3-oxoprop-1-enyl)phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 315.33 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-isocyano-3-methoxy-3-oxoprop-1-enyl)phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 76604049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).