1-(2-chlorophenyl)-2-(3-ethyl-4-methoxyphenyl)ethane-1,2-dione

C17H15ClO3 — CID 163651211

IUPAC1-(2-chlorophenyl)-2-(3-ethyl-4-methoxyphenyl)ethane-1,2-dione
SMILESCCc1cc(C(=O)C(=O)c2ccccc2Cl)ccc1OC
InChIInChI=1S/C17H15ClO3/c1-3-11-10-12(8-9-15(11)21-2)16(19)17(20)13-6-4-5-7-14(13)18/h4-10H,3H2,1-2H3
InChIKeyIMKADIJYDHCIGE-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.98
Rot. Bonds5

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

1-(2-chlorophenyl)-2-(3-ethyl-4-methoxyphenyl)ethane-1,2-dione (PubChem CID 163651211) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2-(3-ethyl-4-methoxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2-(3-ethyl-4-methoxyphenyl)ethane-1,2-dione
PubChem CID163651211
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Name1-(2-chlorophenyl)-2-(3-ethyl-4-methoxyphenyl)ethane-1,2-dione
SMILESCCc1cc(C(=O)C(=O)c2ccccc2Cl)ccc1OC
InChIInChI=1S/C17H15ClO3/c1-3-11-10-12(8-9-15(11)21-2)16(19)17(20)13-6-4-5-7-14(13)18/h4-10H,3H2,1-2H3
InChIKeyIMKADIJYDHCIGE-UHFFFAOYSA-N
XLogP3.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3,4-diethoxyphenyl)ethane-1,2-dione
CID 141186544
2-[5-[2-(2-chlorophenyl)acetyl]-2-methoxyphenyl]acetic acid
CID 70494068
1-(2-chlorophenyl)-2-(2-methoxyphenyl)ethanone
CID 61077883
2-(5-bromo-2-methoxyphenyl)-1-(2-chlorophenyl)ethanone
CID 62098415
1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone
CID 103600943
methyl 3-(3-ethyl-4-methoxyphenyl)-3-oxopropanoate
CID 95452456
(5-acetyl-2-methoxyphenyl)methyl 2,3-dichlorobenzoate
CID 2693177
[4-(3-ethyl-4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 110802032
(3-ethyl-4-methoxyphenyl)-piperidin-1-ylmethanone
CID 110761899
(2,5-dimethoxyphenyl)methyl 2-chlorobenzoate
CID 60606971
(2-chlorophenyl)-(4-hydroxy-3-methoxyphenyl)methanone
CID 21459016
1-(3-chloro-4-methoxyphenyl)-2-methylidenebutan-1-one
CID 11629961

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2-(3-ethyl-4-methoxyphenyl)ethane-1,2-dione?
The IUPAC name of 1-(2-chlorophenyl)-2-(3-ethyl-4-methoxyphenyl)ethane-1,2-dione (CID 163651211) is 1-(2-chlorophenyl)-2-(3-ethyl-4-methoxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(2-chlorophenyl)-2-(3-ethyl-4-methoxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1-(2-chlorophenyl)-2-(3-ethyl-4-methoxyphenyl)ethane-1,2-dione is CCc1cc(C(=O)C(=O)c2ccccc2Cl)ccc1OC.
What is the InChIKey of 1-(2-chlorophenyl)-2-(3-ethyl-4-methoxyphenyl)ethane-1,2-dione?
The InChIKey is IMKADIJYDHCIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO3/c1-3-11-10-12(8-9-15(11)21-2)16(19)17(20)13-6-4-5-7-14(13)18/h4-10H,3H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-2-(3-ethyl-4-methoxyphenyl)ethane-1,2-dione?
1-(2-chlorophenyl)-2-(3-ethyl-4-methoxyphenyl)ethane-1,2-dione has a molecular weight of 302.76 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2-(3-ethyl-4-methoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 163651211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).