[3-(4-chlorophenyl)-1-ethoxy-3-oxopropylidene]oxidanium

C11H12ClO3+ — CID 154555757

IUPAC[3-(4-chlorophenyl)-1-ethoxy-3-oxopropylidene]oxidanium
SMILES[H]/[O+]=C(/CC(=O)c1ccc(Cl)cc1)OCC
InChIInChI=1S/C11H11ClO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3/p+1
InChIKeyDGCZHKABHPDNCC-UHFFFAOYSA-O
MW227.67 g/mol
LogP2.45
Rot. Bonds4

About [3-(4-chlorophenyl)-1-ethoxy-3-oxopropylidene]oxidanium

[3-(4-chlorophenyl)-1-ethoxy-3-oxopropylidene]oxidanium (PubChem CID 154555757) has the molecular formula C11H12ClO3+ and a molecular weight of 227.67 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1-ethoxy-3-oxopropylidene]oxidanium.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1-ethoxy-3-oxopropylidene]oxidanium
PubChem CID154555757
Molecular FormulaC11H12ClO3+
Molecular Weight227.67 g/mol
Exact Mass227.05
IUPAC Name[3-(4-chlorophenyl)-1-ethoxy-3-oxopropylidene]oxidanium
SMILES[H]/[O+]=C(/CC(=O)c1ccc(Cl)cc1)OCC
InChIInChI=1S/C11H11ClO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3/p+1
InChIKeyDGCZHKABHPDNCC-UHFFFAOYSA-O
XLogP2.45
TPSA47.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate
CID 14923350
(E)-1-(4-chlorophenyl)-3-ethoxy-3-(methylamino)prop-2-en-1-one
CID 100936418
ethyl [[2-(4-chlorophenyl)-2-oxoethyl]disulfanyl]formate
CID 10827391
4-amino-1-(4-chlorophenyl)butane-1,3-dione
CID 70490011
1-(4-chlorophenyl)-3-ethoxypropan-1-one
CID 115601476
ethyl N-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]carbamate
CID 621078
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
ethyl N-[4-(4-chlorobenzoyl)phenyl]carbamate
CID 13021625
ethyl 2-[(4-chlorobenzoyl)amino]-2-hydroxyacetate
CID 121220788
N-[2-(4-chlorophenyl)-2-oxoethyl]-2-ethoxyacetamide
CID 21290714
4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
CID 86594818
ethyl N-[(1R)-2-(4-chlorophenyl)-1-hydroxy-2-oxoethyl]carbamate
CID 34256262

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1-ethoxy-3-oxopropylidene]oxidanium?
The IUPAC name of [3-(4-chlorophenyl)-1-ethoxy-3-oxopropylidene]oxidanium (CID 154555757) is [3-(4-chlorophenyl)-1-ethoxy-3-oxopropylidene]oxidanium.
What is the SMILES notation for [3-(4-chlorophenyl)-1-ethoxy-3-oxopropylidene]oxidanium?
The canonical SMILES for [3-(4-chlorophenyl)-1-ethoxy-3-oxopropylidene]oxidanium is [H]/[O+]=C(/CC(=O)c1ccc(Cl)cc1)OCC.
What is the InChIKey of [3-(4-chlorophenyl)-1-ethoxy-3-oxopropylidene]oxidanium?
The InChIKey is DGCZHKABHPDNCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11ClO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3/p+1.
What are the key properties of [3-(4-chlorophenyl)-1-ethoxy-3-oxopropylidene]oxidanium?
[3-(4-chlorophenyl)-1-ethoxy-3-oxopropylidene]oxidanium has a molecular weight of 227.67 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1-ethoxy-3-oxopropylidene]oxidanium is sourced from PubChem (CID 154555757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).