(Z)-2-cyano-3-[2-[3-(dimethylazaniumyl)propoxy]-4-methoxyphenyl]prop-2-enoate

C16H20N2O4 — CID 42178824

IUPAC(Z)-2-cyano-3-[2-[3-(dimethylazaniumyl)propoxy]-4-methoxyphenyl]prop-2-enoate
SMILESCOc1ccc(/C=C(/C#N)C(=O)[O-])c(OCCC[NH+](C)C)c1
InChIInChI=1S/C16H20N2O4/c1-18(2)7-4-8-22-15-10-14(21-3)6-5-12(15)9-13(11-17)16(19)20/h5-6,9-10H,4,7-8H2,1-3H3,(H,19,20)/b13-9-
InChIKeyNSIYXICTQNYDNB-LCYFTJDESA-N
MW304.35 g/mol
LogP-0.73
Rot. Bonds8

About (Z)-2-cyano-3-[2-[3-(dimethylazaniumyl)propoxy]-4-methoxyphenyl]prop-2-enoate

(Z)-2-cyano-3-[2-[3-(dimethylazaniumyl)propoxy]-4-methoxyphenyl]prop-2-enoate (PubChem CID 42178824) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-[3-(dimethylazaniumyl)propoxy]-4-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-[3-(dimethylazaniumyl)propoxy]-4-methoxyphenyl]prop-2-enoate
PubChem CID42178824
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(Z)-2-cyano-3-[2-[3-(dimethylazaniumyl)propoxy]-4-methoxyphenyl]prop-2-enoate
SMILESCOc1ccc(/C=C(/C#N)C(=O)[O-])c(OCCC[NH+](C)C)c1
InChIInChI=1S/C16H20N2O4/c1-18(2)7-4-8-22-15-10-14(21-3)6-5-12(15)9-13(11-17)16(19)20/h5-6,9-10H,4,7-8H2,1-3H3,(H,19,20)/b13-9-
InChIKeyNSIYXICTQNYDNB-LCYFTJDESA-N
XLogP-0.73
TPSA86.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate
CID 42339134
3-[2-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 22680314
(Z)-2-cyano-3-(2,4-dipropoxyphenyl)prop-2-enamide
CID 2364639
2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 3287238
2-cyano-3-[4-methoxy-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20986604
(E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 6993290
potassium (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 19205389
3-[[2-cyano-3-[4-methoxy-2-(4-sulfobutoxy)phenyl]prop-2-enoyl]amino]benzenesulfonic acid
CID 59791221
(E)-2-cyano-3-(2,4-dipropoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 40625864
(E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 35635544
(E)-3-(5-bromo-2-propoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 7927635
3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid
CID 131855604

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2-[3-(dimethylazaniumyl)propoxy]-4-methoxyphenyl]prop-2-enoate?
The IUPAC name of (Z)-2-cyano-3-[2-[3-(dimethylazaniumyl)propoxy]-4-methoxyphenyl]prop-2-enoate (CID 42178824) is (Z)-2-cyano-3-[2-[3-(dimethylazaniumyl)propoxy]-4-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for (Z)-2-cyano-3-[2-[3-(dimethylazaniumyl)propoxy]-4-methoxyphenyl]prop-2-enoate?
The canonical SMILES for (Z)-2-cyano-3-[2-[3-(dimethylazaniumyl)propoxy]-4-methoxyphenyl]prop-2-enoate is COc1ccc(/C=C(/C#N)C(=O)[O-])c(OCCC[NH+](C)C)c1.
What is the InChIKey of (Z)-2-cyano-3-[2-[3-(dimethylazaniumyl)propoxy]-4-methoxyphenyl]prop-2-enoate?
The InChIKey is NSIYXICTQNYDNB-LCYFTJDESA-N. The full InChI is InChI=1S/C16H20N2O4/c1-18(2)7-4-8-22-15-10-14(21-3)6-5-12(15)9-13(11-17)16(19)20/h5-6,9-10H,4,7-8H2,1-3H3,(H,19,20)/b13-9-.
What are the key properties of (Z)-2-cyano-3-[2-[3-(dimethylazaniumyl)propoxy]-4-methoxyphenyl]prop-2-enoate?
(Z)-2-cyano-3-[2-[3-(dimethylazaniumyl)propoxy]-4-methoxyphenyl]prop-2-enoate has a molecular weight of 304.35 g/mol, XLogP of -0.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2-[3-(dimethylazaniumyl)propoxy]-4-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 42178824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).