2-[7-chloro-1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-oxoacetic acid

C19H12Cl2O3 — CID 141324517

IUPAC2-[7-chloro-1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-oxoacetic acid
SMILESCc1cc2ccc(Cl)cc2c(-c2ccc(Cl)cc2)c1C(=O)C(=O)O
InChIInChI=1S/C19H12Cl2O3/c1-10-8-12-4-7-14(21)9-15(12)17(16(10)18(22)19(23)24)11-2-5-13(20)6-3-11/h2-9H,1H3,(H,23,24)
InChIKeyKFIKVAPZDNHLEI-UHFFFAOYSA-N
MW359.21 g/mol
LogP5.39
Rot. Bonds3

About 2-[7-chloro-1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-oxoacetic acid

2-[7-chloro-1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-oxoacetic acid (PubChem CID 141324517) has the molecular formula C19H12Cl2O3 and a molecular weight of 359.21 g/mol. Its IUPAC name is 2-[7-chloro-1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[7-chloro-1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-oxoacetic acid
PubChem CID141324517
Molecular FormulaC19H12Cl2O3
Molecular Weight359.21 g/mol
Exact Mass358.02
IUPAC Name2-[7-chloro-1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-oxoacetic acid
SMILESCc1cc2ccc(Cl)cc2c(-c2ccc(Cl)cc2)c1C(=O)C(=O)O
InChIInChI=1S/C19H12Cl2O3/c1-10-8-12-4-7-14(21)9-15(12)17(16(10)18(22)19(23)24)11-2-5-13(20)6-3-11/h2-9H,1H3,(H,23,24)
InChIKeyKFIKVAPZDNHLEI-UHFFFAOYSA-N
XLogP5.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.21
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[1-(3-Chloro-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-benzoic acid
CID 9799442
4-(3-Chloro-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalene-2-carbonyl)-benzoic acid
CID 9907433
4-[(E)-2-(3-Chloro-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-propenyl]-benzoic acid
CID 12112298
6-Chloronaphthalene-2-carboxylic acid
CID 13288327
2-[4-(4-Chloro-benzyl)-7-ethyl-naphthalen-1-yl]-propionic acid
CID 44324005
4-(7-Chloro-2-phenanthryl)-2,4-dioxo-butanoic acid
CID 72543881
4-(6-Chloro-2-phenanthryl)-2,4-dioxo-butanoic acid
CID 72543882
4-(8-Chlorophenanthren-2-yl)-2,4-dioxobutanoic acid
CID 72543883
4-(8-Chlorophenanthren-3-yl)-2,4-dioxobutanoic acid
CID 72544115
14-Chloro-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxylic acid
CID 12525896
7-Chloro-9,10-dihydrophenanthrene-2-carboxylic acid
CID 10422666
2-[(2E)-2-[(4-chlorophenyl)methylidene]-3-oxo-1H-inden-5-yl]propanoic acid
CID 12565699

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-oxoacetic acid?
The IUPAC name of 2-[7-chloro-1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-oxoacetic acid (CID 141324517) is 2-[7-chloro-1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[7-chloro-1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[7-chloro-1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-oxoacetic acid is Cc1cc2ccc(Cl)cc2c(-c2ccc(Cl)cc2)c1C(=O)C(=O)O.
What is the InChIKey of 2-[7-chloro-1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-oxoacetic acid?
The InChIKey is KFIKVAPZDNHLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2O3/c1-10-8-12-4-7-14(21)9-15(12)17(16(10)18(22)19(23)24)11-2-5-13(20)6-3-11/h2-9H,1H3,(H,23,24).
What are the key properties of 2-[7-chloro-1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-oxoacetic acid?
2-[7-chloro-1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-oxoacetic acid has a molecular weight of 359.21 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-1-(4-chlorophenyl)-3-methylnaphthalen-2-yl]-2-oxoacetic acid is sourced from PubChem (CID 141324517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).