1-(2-chloro-4-methylphenyl)-2-(2-phenylphenyl)ethane-1,2-dione

C21H15ClO2 — CID 126202988

IUPAC1-(2-chloro-4-methylphenyl)-2-(2-phenylphenyl)ethane-1,2-dione
SMILESCc1ccc(C(=O)C(=O)c2ccccc2-c2ccccc2)c(Cl)c1
InChIInChI=1S/C21H15ClO2/c1-14-11-12-18(19(22)13-14)21(24)20(23)17-10-6-5-9-16(17)15-7-3-2-4-8-15/h2-13H,1H3
InChIKeyXMSBJOJTJSYUNL-UHFFFAOYSA-N
MW334.80 g/mol
LogP5.38
Rot. Bonds4

About 1-(2-chloro-4-methylphenyl)-2-(2-phenylphenyl)ethane-1,2-dione

1-(2-chloro-4-methylphenyl)-2-(2-phenylphenyl)ethane-1,2-dione (PubChem CID 126202988) has the molecular formula C21H15ClO2 and a molecular weight of 334.80 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-2-(2-phenylphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-2-(2-phenylphenyl)ethane-1,2-dione
PubChem CID126202988
Molecular FormulaC21H15ClO2
Molecular Weight334.80 g/mol
Exact Mass334.08
IUPAC Name1-(2-chloro-4-methylphenyl)-2-(2-phenylphenyl)ethane-1,2-dione
SMILESCc1ccc(C(=O)C(=O)c2ccccc2-c2ccccc2)c(Cl)c1
InChIInChI=1S/C21H15ClO2/c1-14-11-12-18(19(22)13-14)21(24)20(23)17-10-6-5-9-16(17)15-7-3-2-4-8-15/h2-13H,1H3
InChIKeyXMSBJOJTJSYUNL-UHFFFAOYSA-N
XLogP5.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.80
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-oxo-2-(2-phenylphenyl)acetyl chloride
CID 87185845
2-chloro-4-methyl-6-phenylbenzoic acid
CID 90976650
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-phenylbenzoate
CID 7229156
4-methyl-1-phenyl-2-(2-phenylphenyl)benzene
CID 59171641
N,5-dimethyl-2-phenylbenzamide
CID 154716266
2-chloro-N-methyl-4-[[2-(4-methylphenyl)benzoyl]amino]-N-phenylbenzamide
CID 22010862
carboxy 4-methyl-2-phenylbenzoate
CID 87382013
oxophosphane;(2-phenylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 174367673
1-methyl-4-(2-phenylphenyl)benzene;phosphoric acid
CID 67896941
1-(2-chloro-4-methylphenyl)propan-1-one
CID 103689347
ethyl 2-(2-chloro-4-phenylphenyl)-2-oxoacetate
CID 20515168
ethane;ethyl 2-(2-chloro-4-methylphenyl)benzoate
CID 143972666

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-2-(2-phenylphenyl)ethane-1,2-dione?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-2-(2-phenylphenyl)ethane-1,2-dione (CID 126202988) is 1-(2-chloro-4-methylphenyl)-2-(2-phenylphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-2-(2-phenylphenyl)ethane-1,2-dione?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-2-(2-phenylphenyl)ethane-1,2-dione is Cc1ccc(C(=O)C(=O)c2ccccc2-c2ccccc2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-2-(2-phenylphenyl)ethane-1,2-dione?
The InChIKey is XMSBJOJTJSYUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClO2/c1-14-11-12-18(19(22)13-14)21(24)20(23)17-10-6-5-9-16(17)15-7-3-2-4-8-15/h2-13H,1H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)-2-(2-phenylphenyl)ethane-1,2-dione?
1-(2-chloro-4-methylphenyl)-2-(2-phenylphenyl)ethane-1,2-dione has a molecular weight of 334.80 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-2-(2-phenylphenyl)ethane-1,2-dione is sourced from PubChem (CID 126202988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).