2-[(Z)-2-ethoxybut-1-enyl]-5-methoxy-3-methyl-1,3-benzoxazol-3-ium

C15H20NO3+ — CID 762818

IUPAC2-[(Z)-2-ethoxybut-1-enyl]-5-methoxy-3-methyl-1,3-benzoxazol-3-ium
SMILESCCO/C(=C\c1oc2ccc(OC)cc2[n+]1C)CC
InChIInChI=1S/C15H20NO3/c1-5-11(18-6-2)10-15-16(3)13-9-12(17-4)7-8-14(13)19-15/h7-10H,5-6H2,1-4H3/q+1/b11-10-
InChIKeyLBGSPMIATZQJTK-KHPPLWFESA-N
MW262.33 g/mol
LogP3.05
Rot. Bonds5

About 2-[(Z)-2-ethoxybut-1-enyl]-5-methoxy-3-methyl-1,3-benzoxazol-3-ium

2-[(Z)-2-ethoxybut-1-enyl]-5-methoxy-3-methyl-1,3-benzoxazol-3-ium (PubChem CID 762818) has the molecular formula C15H20NO3+ and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[(Z)-2-ethoxybut-1-enyl]-5-methoxy-3-methyl-1,3-benzoxazol-3-ium.

Molecular Properties

Compound Name2-[(Z)-2-ethoxybut-1-enyl]-5-methoxy-3-methyl-1,3-benzoxazol-3-ium
PubChem CID762818
Molecular FormulaC15H20NO3+
Molecular Weight262.33 g/mol
Exact Mass262.14
IUPAC Name2-[(Z)-2-ethoxybut-1-enyl]-5-methoxy-3-methyl-1,3-benzoxazol-3-ium
SMILESCCO/C(=C\c1oc2ccc(OC)cc2[n+]1C)CC
InChIInChI=1S/C15H20NO3/c1-5-11(18-6-2)10-15-16(3)13-9-12(17-4)7-8-14(13)19-15/h7-10H,5-6H2,1-4H3/q+1/b11-10-
InChIKeyLBGSPMIATZQJTK-KHPPLWFESA-N
XLogP3.05
TPSA35.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-2-(3-ethyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline iodide
CID 91733250
diethyl 2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)amino]propanedioate
CID 55466367
1-[(Z)-2-ethoxy-3-fluoroprop-1-enyl]-3-methoxybenzene
CID 20530618
1-(5-methoxy-3-methyl-1-benzofuran-2-yl)-N-methylethanamine
CID 61282290
ethyl 4-(5-methoxy-2-methyl-1-benzofuran-3-yl)-4-oxobutanoate
CID 3124075
2-[(E)-2-ethoxyprop-1-enyl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium bromide
CID 44658078
N'-(4-ethoxy-3-methoxybenzoyl)-5-methoxy-3-methyl-1-benzofuran-2-carbohydrazide
CID 25469436
[2-[(E,3Z)-3-(3-ethyl-5-methoxy-1,3-benzoxazol-2-ylidene)-2-methylprop-1-enyl]-5-methoxy-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid
CID 59956146
1-[(E)-1-ethoxyprop-1-enyl]-4-methoxybenzene
CID 12531526
(1S)-1-(5-methoxy-2-methyl-1-benzofuran-3-yl)ethanamine
CID 28924769
2-amino-N-[1-(5-methoxy-3-methyl-1-benzofuran-2-yl)ethyl]pentanamide;hydrochloride
CID 119319244
N-[(5-methoxy-3-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 81048184

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-ethoxybut-1-enyl]-5-methoxy-3-methyl-1,3-benzoxazol-3-ium?
The IUPAC name of 2-[(Z)-2-ethoxybut-1-enyl]-5-methoxy-3-methyl-1,3-benzoxazol-3-ium (CID 762818) is 2-[(Z)-2-ethoxybut-1-enyl]-5-methoxy-3-methyl-1,3-benzoxazol-3-ium.
What is the SMILES notation for 2-[(Z)-2-ethoxybut-1-enyl]-5-methoxy-3-methyl-1,3-benzoxazol-3-ium?
The canonical SMILES for 2-[(Z)-2-ethoxybut-1-enyl]-5-methoxy-3-methyl-1,3-benzoxazol-3-ium is CCO/C(=C\c1oc2ccc(OC)cc2[n+]1C)CC.
What is the InChIKey of 2-[(Z)-2-ethoxybut-1-enyl]-5-methoxy-3-methyl-1,3-benzoxazol-3-ium?
The InChIKey is LBGSPMIATZQJTK-KHPPLWFESA-N. The full InChI is InChI=1S/C15H20NO3/c1-5-11(18-6-2)10-15-16(3)13-9-12(17-4)7-8-14(13)19-15/h7-10H,5-6H2,1-4H3/q+1/b11-10-.
What are the key properties of 2-[(Z)-2-ethoxybut-1-enyl]-5-methoxy-3-methyl-1,3-benzoxazol-3-ium?
2-[(Z)-2-ethoxybut-1-enyl]-5-methoxy-3-methyl-1,3-benzoxazol-3-ium has a molecular weight of 262.33 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-ethoxybut-1-enyl]-5-methoxy-3-methyl-1,3-benzoxazol-3-ium is sourced from PubChem (CID 762818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).