4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(2,6-dichloro-3-methylanilino)benzoic acid

C33H31Cl2N3O4 — CID 174808608

IUPAC4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(2,6-dichloro-3-methylanilino)benzoic acid
SMILESCCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O.Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl
InChIInChI=1S/C19H20N2O2.C14H11Cl2NO2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16;1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h4-13,17H,2-3,14H2,1H3;2-7,17H,1H3,(H,18,19)
InChIKeyFNWJQEOGBMQCLN-UHFFFAOYSA-N
MW604.53 g/mol
LogP8.53
Rot. Bonds8

About 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(2,6-dichloro-3-methylanilino)benzoic acid

4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(2,6-dichloro-3-methylanilino)benzoic acid (PubChem CID 174808608) has the molecular formula C33H31Cl2N3O4 and a molecular weight of 604.53 g/mol. Its IUPAC name is 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(2,6-dichloro-3-methylanilino)benzoic acid.

Molecular Properties

Compound Name4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(2,6-dichloro-3-methylanilino)benzoic acid
PubChem CID174808608
Molecular FormulaC33H31Cl2N3O4
Molecular Weight604.53 g/mol
Exact Mass603.17
IUPAC Name4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(2,6-dichloro-3-methylanilino)benzoic acid
SMILESCCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O.Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl
InChIInChI=1S/C19H20N2O2.C14H11Cl2NO2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16;1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h4-13,17H,2-3,14H2,1H3;2-7,17H,1H3,(H,18,19)
InChIKeyFNWJQEOGBMQCLN-UHFFFAOYSA-N
XLogP8.53
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.53
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 164516784
bis(2-(2,6-dichloro-3-methylanilino)benzoic acid);4-pyridin-4-ylpyridine
CID 139145966
2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid
CID 21128606
2-(2,6-dichloro-3-methylanilino)-N-(hydroxymethyl)benzamide
CID 57034426
2-(3,6-dichloro-2-methylanilino)benzoic acid
CID 76852316
2-[2-(2,6-dichloro-3-methylanilino)benzoyl]oxyacetic acid
CID 19842359
sodium;2-(2,6-dichloro-3-methylanilino)benzoate;hydrate
CID 23663959
sodium;2-(2,6-dichloro-3-methylanilino)benzoate;dihydrate
CID 23702523
N-[1-[2-(2,6-dichloro-3-methylanilino)phenyl]ethylidene]hydroxylamine
CID 86744462
butane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 70500245
azane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 70150385
acetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 24752851

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(2,6-dichloro-3-methylanilino)benzoic acid?
The IUPAC name of 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(2,6-dichloro-3-methylanilino)benzoic acid (CID 174808608) is 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(2,6-dichloro-3-methylanilino)benzoic acid.
What is the SMILES notation for 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(2,6-dichloro-3-methylanilino)benzoic acid?
The canonical SMILES for 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(2,6-dichloro-3-methylanilino)benzoic acid is CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O.Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl.
What is the InChIKey of 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(2,6-dichloro-3-methylanilino)benzoic acid?
The InChIKey is FNWJQEOGBMQCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2.C14H11Cl2NO2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16;1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h4-13,17H,2-3,14H2,1H3;2-7,17H,1H3,(H,18,19).
What are the key properties of 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(2,6-dichloro-3-methylanilino)benzoic acid?
4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(2,6-dichloro-3-methylanilino)benzoic acid has a molecular weight of 604.53 g/mol, XLogP of 8.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(2,6-dichloro-3-methylanilino)benzoic acid is sourced from PubChem (CID 174808608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).