1,2-dichloro-3-phenylbenzene;methyl acetate;oxaldehydoyl 2-oxoacetate

C19H16Cl2O7 — CID 174527584

IUPAC1,2-dichloro-3-phenylbenzene;methyl acetate;oxaldehydoyl 2-oxoacetate
SMILESCOC(C)=O.Clc1cccc(-c2ccccc2)c1Cl.O=CC(=O)OC(=O)C=O
InChIInChI=1S/C12H8Cl2.C4H2O5.C3H6O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9;5-1-3(7)9-4(8)2-6;1-3(4)5-2/h1-8H;1-2H;1-2H3
InChIKeyRSMOVIHNKUGRMK-UHFFFAOYSA-N
MW427.24 g/mol
LogP3.29
Rot. Bonds3

About 1,2-dichloro-3-phenylbenzene;methyl acetate;oxaldehydoyl 2-oxoacetate

1,2-dichloro-3-phenylbenzene;methyl acetate;oxaldehydoyl 2-oxoacetate (PubChem CID 174527584) has the molecular formula C19H16Cl2O7 and a molecular weight of 427.24 g/mol. Its IUPAC name is 1,2-dichloro-3-phenylbenzene;methyl acetate;oxaldehydoyl 2-oxoacetate.

Molecular Properties

Compound Name1,2-dichloro-3-phenylbenzene;methyl acetate;oxaldehydoyl 2-oxoacetate
PubChem CID174527584
Molecular FormulaC19H16Cl2O7
Molecular Weight427.24 g/mol
Exact Mass426.03
IUPAC Name1,2-dichloro-3-phenylbenzene;methyl acetate;oxaldehydoyl 2-oxoacetate
SMILESCOC(C)=O.Clc1cccc(-c2ccccc2)c1Cl.O=CC(=O)OC(=O)C=O
InChIInChI=1S/C12H8Cl2.C4H2O5.C3H6O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9;5-1-3(7)9-4(8)2-6;1-3(4)5-2/h1-8H;1-2H;1-2H3
InChIKeyRSMOVIHNKUGRMK-UHFFFAOYSA-N
XLogP3.29
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.24
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

calcium;acetic acid;1,2-dichloro-3-phenylbenzene;hydride
CID 174904130
acetic acid;1,2-dichloro-3-phenylbenzene;propanoic acid
CID 174506866
acetic acid;benzene;1,2-dichloro-3-phenylbenzene;ethenyl acetate
CID 174824248
1,2-dichloro-3-phenylbenzene;prop-2-enyl acetate
CID 175275718
CID 172733378
CID 172733378
(2-chloro-3-phenylphenyl) acetate
CID 54501671
4-(2,3-dichlorophenyl)-N-hydroxybenzamide
CID 10192965
(2,6-diphenylphenyl) methyl carbonate
CID 121292231
1-[3-(2,3-dichlorophenyl)phenyl]propan-1-one
CID 55198842
methyl acetate;phenylmethanol
CID 174674344
4-[3-(2,3-dichlorophenyl)phenyl]butan-2-one
CID 82540744
1-[5-(2,3-dichlorophenyl)-2-pyridinyl]ethanone
CID 71011699

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-3-phenylbenzene;methyl acetate;oxaldehydoyl 2-oxoacetate?
The IUPAC name of 1,2-dichloro-3-phenylbenzene;methyl acetate;oxaldehydoyl 2-oxoacetate (CID 174527584) is 1,2-dichloro-3-phenylbenzene;methyl acetate;oxaldehydoyl 2-oxoacetate.
What is the SMILES notation for 1,2-dichloro-3-phenylbenzene;methyl acetate;oxaldehydoyl 2-oxoacetate?
The canonical SMILES for 1,2-dichloro-3-phenylbenzene;methyl acetate;oxaldehydoyl 2-oxoacetate is COC(C)=O.Clc1cccc(-c2ccccc2)c1Cl.O=CC(=O)OC(=O)C=O.
What is the InChIKey of 1,2-dichloro-3-phenylbenzene;methyl acetate;oxaldehydoyl 2-oxoacetate?
The InChIKey is RSMOVIHNKUGRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2.C4H2O5.C3H6O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9;5-1-3(7)9-4(8)2-6;1-3(4)5-2/h1-8H;1-2H;1-2H3.
What are the key properties of 1,2-dichloro-3-phenylbenzene;methyl acetate;oxaldehydoyl 2-oxoacetate?
1,2-dichloro-3-phenylbenzene;methyl acetate;oxaldehydoyl 2-oxoacetate has a molecular weight of 427.24 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3-phenylbenzene;methyl acetate;oxaldehydoyl 2-oxoacetate is sourced from PubChem (CID 174527584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).