(Z)-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate

C19H21NO3 — CID 42180657

IUPAC(Z)-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate
SMILESC[NH+](C)CCOc1ccccc1/C=C(\C(=O)[O-])c1ccccc1
InChIInChI=1S/C19H21NO3/c1-20(2)12-13-23-18-11-7-6-10-16(18)14-17(19(21)22)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,21,22)/b17-14-
InChIKeyZLIJXADNRLNWIV-VKAVYKQESA-N
MW311.38 g/mol
LogP0.50
Rot. Bonds7

About (Z)-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate

(Z)-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate (PubChem CID 42180657) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (Z)-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate.

Molecular Properties

Compound Name(Z)-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate
PubChem CID42180657
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(Z)-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate
SMILESC[NH+](C)CCOc1ccccc1/C=C(\C(=O)[O-])c1ccccc1
InChIInChI=1S/C19H21NO3/c1-20(2)12-13-23-18-11-7-6-10-16(18)14-17(19(21)22)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,21,22)/b17-14-
InChIKeyZLIJXADNRLNWIV-VKAVYKQESA-N
XLogP0.50
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[2-[2-(diethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate
CID 42307663
(E)-2-cyano-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate
CID 42339134
(Z)-2-phenyl-3-(2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43352799
2-(2,3-diphenylprop-2-enoyloxy)ethyl-dimethylazanium;hydrochloride
CID 53446850
(Z)-3-[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]-2-phenylprop-2-enoic acid
CID 20989024
2-phenylbut-2-enoate
CID 4099750
(E)-2-phenylbut-2-enoate
CID 6379118
2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 3287238
3-[2-(dimethylazaniumyl)ethoxy]-4-methoxybenzoate
CID 42180813
(2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 5025744
(Z)-2-(2-methoxyphenyl)-3-(2-pentoxyphenyl)prop-2-enoic acid
CID 83954614
2-[3-(2-methoxyphenyl)prop-2-enoyloxy]ethyl-dimethylazanium
CID 3350650

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate?
The IUPAC name of (Z)-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate (CID 42180657) is (Z)-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate.
What is the SMILES notation for (Z)-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate?
The canonical SMILES for (Z)-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate is C[NH+](C)CCOc1ccccc1/C=C(\C(=O)[O-])c1ccccc1.
What is the InChIKey of (Z)-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate?
The InChIKey is ZLIJXADNRLNWIV-VKAVYKQESA-N. The full InChI is InChI=1S/C19H21NO3/c1-20(2)12-13-23-18-11-7-6-10-16(18)14-17(19(21)22)15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,21,22)/b17-14-.
What are the key properties of (Z)-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate?
(Z)-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate has a molecular weight of 311.38 g/mol, XLogP of 0.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-[2-(dimethylazaniumyl)ethoxy]phenyl]-2-phenylprop-2-enoate is sourced from PubChem (CID 42180657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).