propan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate

C15H16N2O4 — CID 6211819

IUPACpropan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
SMILESCC(C)OC(=O)/C(C#N)=C/c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C15H16N2O4/c1-10(2)21-15(19)12(8-16)7-11-3-5-13(6-4-11)20-9-14(17)18/h3-7,10H,9H2,1-2H3,(H2,17,18)/b12-7+
InChIKeyHIWHFWKAQOMDEB-KPKJPENVSA-N
MW288.30 g/mol
LogP1.41
Rot. Bonds6

About propan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate

propan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate (PubChem CID 6211819) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is propan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
PubChem CID6211819
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Namepropan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
SMILESCC(C)OC(=O)/C(C#N)=C/c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C15H16N2O4/c1-10(2)21-15(19)12(8-16)7-11-3-5-13(6-4-11)20-9-14(17)18/h3-7,10H,9H2,1-2H3,(H2,17,18)/b12-7+
InChIKeyHIWHFWKAQOMDEB-KPKJPENVSA-N
XLogP1.41
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(Z)-3-amino-2-cyano-3-sulfanylideneprop-1-enyl]phenoxy]acetamide
CID 23007459
propan-2-yl (E)-2-cyano-3-[4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 18230863
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetamide
CID 126373493
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
2-[4-[(E)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]phenoxy]acetamide
CID 6056242
2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4816639
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784
2-[4-(2-formyl-3-methylbut-1-enyl)phenoxy]acetamide
CID 79335180
propan-2-yl 2-cyano-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 4806314
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880390

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate?
The IUPAC name of propan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate (CID 6211819) is propan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate is CC(C)OC(=O)/C(C#N)=C/c1ccc(OCC(N)=O)cc1.
What is the InChIKey of propan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate?
The InChIKey is HIWHFWKAQOMDEB-KPKJPENVSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-10(2)21-15(19)12(8-16)7-11-3-5-13(6-4-11)20-9-14(17)18/h3-7,10H,9H2,1-2H3,(H2,17,18)/b12-7+.
What are the key properties of propan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate?
propan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate has a molecular weight of 288.30 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 6211819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).