(E)-3-[2-[2-(azepan-1-ium-1-yl)ethoxy]naphthalen-1-yl]prop-2-enoate

C21H25NO3 — CID 39102169

IUPAC(E)-3-[2-[2-(azepan-1-ium-1-yl)ethoxy]naphthalen-1-yl]prop-2-enoate
SMILESO=C([O-])/C=C/c1c(OCC[NH+]2CCCCCC2)ccc2ccccc12
InChIInChI=1S/C21H25NO3/c23-21(24)12-10-19-18-8-4-3-7-17(18)9-11-20(19)25-16-15-22-13-5-1-2-6-14-22/h3-4,7-12H,1-2,5-6,13-16H2,(H,23,24)/b12-10+
InChIKeyRFBGHSLUIMOFTJ-ZRDIBKRKSA-N
MW339.44 g/mol
LogP1.44
Rot. Bonds6

About (E)-3-[2-[2-(azepan-1-ium-1-yl)ethoxy]naphthalen-1-yl]prop-2-enoate

(E)-3-[2-[2-(azepan-1-ium-1-yl)ethoxy]naphthalen-1-yl]prop-2-enoate (PubChem CID 39102169) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is (E)-3-[2-[2-(azepan-1-ium-1-yl)ethoxy]naphthalen-1-yl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[2-[2-(azepan-1-ium-1-yl)ethoxy]naphthalen-1-yl]prop-2-enoate
PubChem CID39102169
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name(E)-3-[2-[2-(azepan-1-ium-1-yl)ethoxy]naphthalen-1-yl]prop-2-enoate
SMILESO=C([O-])/C=C/c1c(OCC[NH+]2CCCCCC2)ccc2ccccc12
InChIInChI=1S/C21H25NO3/c23-21(24)12-10-19-18-8-4-3-7-17(18)9-11-20(19)25-16-15-22-13-5-1-2-6-14-22/h3-4,7-12H,1-2,5-6,13-16H2,(H,23,24)/b12-10+
InChIKeyRFBGHSLUIMOFTJ-ZRDIBKRKSA-N
XLogP1.44
TPSA53.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-piperidin-1-ium-1-ylethoxy)naphthalen-1-yl]propanoate
CID 42203251
(Z)-3-[5-chloro-2-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
CID 42250793
(E)-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
CID 42229566
(E)-3-[3-methoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]prop-2-enoate
CID 42300555
2-[2-(azepan-1-ium-1-yl)ethoxy]benzoate
CID 42228594
1-(4-naphthalen-1-yloxybutyl)piperidin-1-ium
CID 2057909
1-(3-naphthalen-1-yloxypropyl)pyrrolidin-1-ium
CID 2237951
3-[2-(2-naphthalen-2-yloxyethoxy)naphthalen-1-yl]prop-2-enoic acid
CID 20993650
1-(2-naphthalen-2-yloxyethyl)pyrrolidin-1-ium
CID 7446205
3-ethoxy-4-(2-pyrrolidin-1-ium-1-ylethoxy)benzoate
CID 42230796
(E)-3-(2-prop-2-enoxynaphthalen-1-yl)prop-2-enamide
CID 170876678
(E)-4-(2-methoxynaphthalen-1-yl)-2-oxobut-3-enoic acid
CID 82161137

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-(azepan-1-ium-1-yl)ethoxy]naphthalen-1-yl]prop-2-enoate?
The IUPAC name of (E)-3-[2-[2-(azepan-1-ium-1-yl)ethoxy]naphthalen-1-yl]prop-2-enoate (CID 39102169) is (E)-3-[2-[2-(azepan-1-ium-1-yl)ethoxy]naphthalen-1-yl]prop-2-enoate.
What is the SMILES notation for (E)-3-[2-[2-(azepan-1-ium-1-yl)ethoxy]naphthalen-1-yl]prop-2-enoate?
The canonical SMILES for (E)-3-[2-[2-(azepan-1-ium-1-yl)ethoxy]naphthalen-1-yl]prop-2-enoate is O=C([O-])/C=C/c1c(OCC[NH+]2CCCCCC2)ccc2ccccc12.
What is the InChIKey of (E)-3-[2-[2-(azepan-1-ium-1-yl)ethoxy]naphthalen-1-yl]prop-2-enoate?
The InChIKey is RFBGHSLUIMOFTJ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H25NO3/c23-21(24)12-10-19-18-8-4-3-7-17(18)9-11-20(19)25-16-15-22-13-5-1-2-6-14-22/h3-4,7-12H,1-2,5-6,13-16H2,(H,23,24)/b12-10+.
What are the key properties of (E)-3-[2-[2-(azepan-1-ium-1-yl)ethoxy]naphthalen-1-yl]prop-2-enoate?
(E)-3-[2-[2-(azepan-1-ium-1-yl)ethoxy]naphthalen-1-yl]prop-2-enoate has a molecular weight of 339.44 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[2-(azepan-1-ium-1-yl)ethoxy]naphthalen-1-yl]prop-2-enoate is sourced from PubChem (CID 39102169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).