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

C15H21NO4 — CID 42304383

IUPAC(Z)-3-[2-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cccc(/C=C\C(=O)[O-])c1OCCC[NH+](C)C
InChIInChI=1S/C15H21NO4/c1-16(2)10-5-11-20-15-12(8-9-14(17)18)6-4-7-13(15)19-3/h4,6-9H,5,10-11H2,1-3H3,(H,17,18)/b9-8-
InChIKeyQMPFFCYLEQEAOV-HJWRWDBZSA-N
MW279.34 g/mol
LogP-0.63
Rot. Bonds8

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

(Z)-3-[2-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]prop-2-enoate (PubChem CID 42304383) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (Z)-3-[2-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name(Z)-3-[2-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]prop-2-enoate
PubChem CID42304383
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(Z)-3-[2-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cccc(/C=C\C(=O)[O-])c1OCCC[NH+](C)C
InChIInChI=1S/C15H21NO4/c1-16(2)10-5-11-20-15-12(8-9-14(17)18)6-4-7-13(15)19-3/h4,6-9H,5,10-11H2,1-3H3,(H,17,18)/b9-8-
InChIKeyQMPFFCYLEQEAOV-HJWRWDBZSA-N
XLogP-0.63
TPSA63.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
2-[2-(dimethylazaniumyl)ethoxy]-3-methoxybenzoate
CID 42252513
3-[3-methoxy-2-[4-(methylamino)-4-oxobutoxy]phenyl]prop-2-enoic acid
CID 77011158
(E)-3-[3-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoic acid
CID 115514444
(E)-3-[2-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 42184884
(E)-3-[3-methoxy-2-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472901
3-[3-methoxy-2-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905058
(E)-3-(2-but-3-ynoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471831
(1E,6E)-1,7-bis[3-methoxy-2-(methoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 68553300
(E)-3-(2-ethoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 82041550
(E)-3-(3-methoxy-2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43471785
diethyl-[3-(2-formyl-6-methoxyphenoxy)propyl]azanium
CID 2200049

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of (Z)-3-[2-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]prop-2-enoate (CID 42304383) is (Z)-3-[2-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for (Z)-3-[2-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for (Z)-3-[2-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]prop-2-enoate is COc1cccc(/C=C\C(=O)[O-])c1OCCC[NH+](C)C.
What is the InChIKey of (Z)-3-[2-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]prop-2-enoate?
The InChIKey is QMPFFCYLEQEAOV-HJWRWDBZSA-N. The full InChI is InChI=1S/C15H21NO4/c1-16(2)10-5-11-20-15-12(8-9-14(17)18)6-4-7-13(15)19-3/h4,6-9H,5,10-11H2,1-3H3,(H,17,18)/b9-8-.
What are the key properties of (Z)-3-[2-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]prop-2-enoate?
(Z)-3-[2-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]prop-2-enoate has a molecular weight of 279.34 g/mol, XLogP of -0.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-[3-(dimethylazaniumyl)propoxy]-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 42304383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).