1-(2-chlorophenyl)-2-(3,4-diethoxyphenyl)ethane-1,2-dione

C18H17ClO4 — CID 141186544

IUPAC1-(2-chlorophenyl)-2-(3,4-diethoxyphenyl)ethane-1,2-dione
SMILESCCOc1ccc(C(=O)C(=O)c2ccccc2Cl)cc1OCC
InChIInChI=1S/C18H17ClO4/c1-3-22-15-10-9-12(11-16(15)23-4-2)17(20)18(21)13-7-5-6-8-14(13)19/h5-11H,3-4H2,1-2H3
InChIKeyBGZBEANYLMUUKX-UHFFFAOYSA-N
MW332.78 g/mol
LogP4.20
Rot. Bonds7

About 1-(2-chlorophenyl)-2-(3,4-diethoxyphenyl)ethane-1,2-dione

1-(2-chlorophenyl)-2-(3,4-diethoxyphenyl)ethane-1,2-dione (PubChem CID 141186544) has the molecular formula C18H17ClO4 and a molecular weight of 332.78 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2-(3,4-diethoxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2-(3,4-diethoxyphenyl)ethane-1,2-dione
PubChem CID141186544
Molecular FormulaC18H17ClO4
Molecular Weight332.78 g/mol
Exact Mass332.08
IUPAC Name1-(2-chlorophenyl)-2-(3,4-diethoxyphenyl)ethane-1,2-dione
SMILESCCOc1ccc(C(=O)C(=O)c2ccccc2Cl)cc1OCC
InChIInChI=1S/C18H17ClO4/c1-3-22-15-10-9-12(11-16(15)23-4-2)17(20)18(21)13-7-5-6-8-14(13)19/h5-11H,3-4H2,1-2H3
InChIKeyBGZBEANYLMUUKX-UHFFFAOYSA-N
XLogP4.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-2-(3-ethyl-4-methoxyphenyl)ethane-1,2-dione
CID 163651211
2-(2-chlorophenyl)-1-(3,4-diethoxyphenyl)-2-hydroxyethanone
CID 141186546
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzoic acid
CID 4769645
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzoyl chloride
CID 46779765
(2-chloro-4,5-diethoxyphenyl)-phenylmethanone
CID 43340750
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione
CID 82287879
(3,4-diethoxyphenyl)-(2-fluorophenyl)methanone
CID 43337653
bis(3,4-diethoxyphenyl)methanone
CID 135325793
N'-[2-(2-chlorophenoxy)acetyl]-3,4-diethoxybenzohydrazide
CID 7601114
ethyl 2-(3-chloro-4-ethoxyphenyl)-2-oxoacetate
CID 91634042
3-chloro-4-(2-ethoxyphenoxy)benzoic acid
CID 63089145

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2-(3,4-diethoxyphenyl)ethane-1,2-dione?
The IUPAC name of 1-(2-chlorophenyl)-2-(3,4-diethoxyphenyl)ethane-1,2-dione (CID 141186544) is 1-(2-chlorophenyl)-2-(3,4-diethoxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(2-chlorophenyl)-2-(3,4-diethoxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1-(2-chlorophenyl)-2-(3,4-diethoxyphenyl)ethane-1,2-dione is CCOc1ccc(C(=O)C(=O)c2ccccc2Cl)cc1OCC.
What is the InChIKey of 1-(2-chlorophenyl)-2-(3,4-diethoxyphenyl)ethane-1,2-dione?
The InChIKey is BGZBEANYLMUUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO4/c1-3-22-15-10-9-12(11-16(15)23-4-2)17(20)18(21)13-7-5-6-8-14(13)19/h5-11H,3-4H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-2-(3,4-diethoxyphenyl)ethane-1,2-dione?
1-(2-chlorophenyl)-2-(3,4-diethoxyphenyl)ethane-1,2-dione has a molecular weight of 332.78 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2-(3,4-diethoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 141186544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).