[1-(3,4-dimethoxyphenyl)-1-oxopropan-2-ylidene]-(2-methoxyphenyl)oxidanium

C18H19O5+ — CID 123585200

IUPAC[1-(3,4-dimethoxyphenyl)-1-oxopropan-2-ylidene]-(2-methoxyphenyl)oxidanium
SMILESCOc1ccc(C(=O)/C(C)=[O+]/c2ccccc2OC)cc1OC
InChIInChI=1S/C18H19O5/c1-12(23-16-8-6-5-7-14(16)20-2)18(19)13-9-10-15(21-3)17(11-13)22-4/h5-11H,1-4H3/q+1
InChIKeyUMMPOYZCBLUBFQ-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.43
Rot. Bonds6

About [1-(3,4-dimethoxyphenyl)-1-oxopropan-2-ylidene]-(2-methoxyphenyl)oxidanium

[1-(3,4-dimethoxyphenyl)-1-oxopropan-2-ylidene]-(2-methoxyphenyl)oxidanium (PubChem CID 123585200) has the molecular formula C18H19O5+ and a molecular weight of 315.35 g/mol. Its IUPAC name is [1-(3,4-dimethoxyphenyl)-1-oxopropan-2-ylidene]-(2-methoxyphenyl)oxidanium.

Molecular Properties

Compound Name[1-(3,4-dimethoxyphenyl)-1-oxopropan-2-ylidene]-(2-methoxyphenyl)oxidanium
PubChem CID123585200
Molecular FormulaC18H19O5+
Molecular Weight315.35 g/mol
Exact Mass315.12
IUPAC Name[1-(3,4-dimethoxyphenyl)-1-oxopropan-2-ylidene]-(2-methoxyphenyl)oxidanium
SMILESCOc1ccc(C(=O)/C(C)=[O+]/c2ccccc2OC)cc1OC
InChIInChI=1S/C18H19O5/c1-12(23-16-8-6-5-7-14(16)20-2)18(19)13-9-10-15(21-3)17(11-13)22-4/h5-11H,1-4H3/q+1
InChIKeyUMMPOYZCBLUBFQ-UHFFFAOYSA-N
XLogP3.43
TPSA56.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one
CID 79189812
2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride
CID 141177100
1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione
CID 94686678
1-[2-(3,4-dimethoxybenzoyl)phenyl]ethanone
CID 102341182
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3,4-dimethoxy-N-sulfanylbenzamide
CID 71771275
1,4-bis(4-ethoxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione
CID 85391342
(2-chlorophenyl) 3,4-dimethoxybenzoate
CID 19181520
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
CID 10154443

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyphenyl)-1-oxopropan-2-ylidene]-(2-methoxyphenyl)oxidanium?
The IUPAC name of [1-(3,4-dimethoxyphenyl)-1-oxopropan-2-ylidene]-(2-methoxyphenyl)oxidanium (CID 123585200) is [1-(3,4-dimethoxyphenyl)-1-oxopropan-2-ylidene]-(2-methoxyphenyl)oxidanium.
What is the SMILES notation for [1-(3,4-dimethoxyphenyl)-1-oxopropan-2-ylidene]-(2-methoxyphenyl)oxidanium?
The canonical SMILES for [1-(3,4-dimethoxyphenyl)-1-oxopropan-2-ylidene]-(2-methoxyphenyl)oxidanium is COc1ccc(C(=O)/C(C)=[O+]/c2ccccc2OC)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyphenyl)-1-oxopropan-2-ylidene]-(2-methoxyphenyl)oxidanium?
The InChIKey is UMMPOYZCBLUBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19O5/c1-12(23-16-8-6-5-7-14(16)20-2)18(19)13-9-10-15(21-3)17(11-13)22-4/h5-11H,1-4H3/q+1.
What are the key properties of [1-(3,4-dimethoxyphenyl)-1-oxopropan-2-ylidene]-(2-methoxyphenyl)oxidanium?
[1-(3,4-dimethoxyphenyl)-1-oxopropan-2-ylidene]-(2-methoxyphenyl)oxidanium has a molecular weight of 315.35 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyphenyl)-1-oxopropan-2-ylidene]-(2-methoxyphenyl)oxidanium is sourced from PubChem (CID 123585200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).