(2,4-ditert-butylphenyl) 2-[[2-chloro-5-[(5-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoate

C32H35Cl2N3O4 — CID 58779766

IUPAC(2,4-ditert-butylphenyl) 2-[[2-chloro-5-[(5-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoate
SMILESCC(=O)C(/N=N/c1cc(C(=O)Nc2cc(Cl)ccc2C)ccc1Cl)C(=O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C32H35Cl2N3O4/c1-18-9-12-22(33)17-25(18)35-29(39)20-10-13-24(34)26(15-20)36-37-28(19(2)38)30(40)41-27-14-11-21(31(3,4)5)16-23(27)32(6,7)8/h9-17,28H,1-8H3,(H,35,39)/b37-36+
InChIKeyDTJRXTBNFHNZGL-BSRQYYOTSA-N
MW596.56 g/mol
LogP8.80
Rot. Bonds7

About (2,4-ditert-butylphenyl) 2-[[2-chloro-5-[(5-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoate

(2,4-ditert-butylphenyl) 2-[[2-chloro-5-[(5-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoate (PubChem CID 58779766) has the molecular formula C32H35Cl2N3O4 and a molecular weight of 596.56 g/mol. Its IUPAC name is (2,4-ditert-butylphenyl) 2-[[2-chloro-5-[(5-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoate.

Molecular Properties

Compound Name(2,4-ditert-butylphenyl) 2-[[2-chloro-5-[(5-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoate
PubChem CID58779766
Molecular FormulaC32H35Cl2N3O4
Molecular Weight596.56 g/mol
Exact Mass595.20
IUPAC Name(2,4-ditert-butylphenyl) 2-[[2-chloro-5-[(5-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoate
SMILESCC(=O)C(/N=N/c1cc(C(=O)Nc2cc(Cl)ccc2C)ccc1Cl)C(=O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C32H35Cl2N3O4/c1-18-9-12-22(33)17-25(18)35-29(39)20-10-13-24(34)26(15-20)36-37-28(19(2)38)30(40)41-27-14-11-21(31(3,4)5)16-23(27)32(6,7)8/h9-17,28H,1-8H3,(H,35,39)/b37-36+
InChIKeyDTJRXTBNFHNZGL-BSRQYYOTSA-N
XLogP8.80
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.56
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(2-chloro-5-methylphenyl)-3-[[1-[2,5-dichloro-4-[[2-[[2-chloro-5-[(2-chloro-5-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide
CID 170849589
4-[(5-chloro-2-methylphenyl)carbamoyl]benzoic acid
CID 43386540
4-chloro-N-(3-chloro-2-methylphenyl)-3-[[1-[2,5-dichloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzamide
CID 20781836
2-(2-tert-butylphenoxy)-N-(5-chloro-2-methylphenyl)propanamide
CID 53266580
N-(5-chloro-2-methylphenyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43333228
4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide
CID 101374336
4-chloro-3-[[1-[5-chloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(3-chloro-2-methylphenyl)benzamide;3-chloro-2-methylaniline;phenyl 4-chloro-3-[[1-[5-chloro-4-[[2-[(2-chloro-5-phenoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate
CID 159149830
N-(5-chloro-2-methylphenyl)-4-(trifluoromethoxy)benzamide
CID 2107466
4-amino-3,5-dichloro-N-(5-chloro-2-methylphenyl)benzamide
CID 82833124
4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)phenyl]benzamide
CID 101321851
4-tert-butyl-N-(2,4-dichlorophenyl)benzamide
CID 773784
N-(5-chloro-2-methylphenyl)-4-(ethylamino)benzamide
CID 62185728

Frequently Asked Questions

What is the IUPAC name of (2,4-ditert-butylphenyl) 2-[[2-chloro-5-[(5-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoate?
The IUPAC name of (2,4-ditert-butylphenyl) 2-[[2-chloro-5-[(5-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoate (CID 58779766) is (2,4-ditert-butylphenyl) 2-[[2-chloro-5-[(5-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoate.
What is the SMILES notation for (2,4-ditert-butylphenyl) 2-[[2-chloro-5-[(5-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoate?
The canonical SMILES for (2,4-ditert-butylphenyl) 2-[[2-chloro-5-[(5-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoate is CC(=O)C(/N=N/c1cc(C(=O)Nc2cc(Cl)ccc2C)ccc1Cl)C(=O)Oc1ccc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of (2,4-ditert-butylphenyl) 2-[[2-chloro-5-[(5-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoate?
The InChIKey is DTJRXTBNFHNZGL-BSRQYYOTSA-N. The full InChI is InChI=1S/C32H35Cl2N3O4/c1-18-9-12-22(33)17-25(18)35-29(39)20-10-13-24(34)26(15-20)36-37-28(19(2)38)30(40)41-27-14-11-21(31(3,4)5)16-23(27)32(6,7)8/h9-17,28H,1-8H3,(H,35,39)/b37-36+.
What are the key properties of (2,4-ditert-butylphenyl) 2-[[2-chloro-5-[(5-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoate?
(2,4-ditert-butylphenyl) 2-[[2-chloro-5-[(5-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoate has a molecular weight of 596.56 g/mol, XLogP of 8.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-ditert-butylphenyl) 2-[[2-chloro-5-[(5-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoate is sourced from PubChem (CID 58779766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).