tert-butyl 4-[(3,4-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate

C26H25Cl2NO4 — CID 505564

IUPACtert-butyl 4-[(3,4-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)Cc1ccc2ccccc2c1
InChIInChI=1S/C26H25Cl2NO4/c1-26(2,3)33-25(32)23(30)14-24(31)29(16-18-9-11-21(27)22(28)13-18)15-17-8-10-19-6-4-5-7-20(19)12-17/h4-13H,14-16H2,1-3H3
InChIKeyIZFNGRSWPZGXPG-UHFFFAOYSA-N
MW486.40 g/mol
LogP5.98
Rot. Bonds7

About tert-butyl 4-[(3,4-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate

tert-butyl 4-[(3,4-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate (PubChem CID 505564) has the molecular formula C26H25Cl2NO4 and a molecular weight of 486.40 g/mol. Its IUPAC name is tert-butyl 4-[(3,4-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[(3,4-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate
PubChem CID505564
Molecular FormulaC26H25Cl2NO4
Molecular Weight486.40 g/mol
Exact Mass485.12
IUPAC Nametert-butyl 4-[(3,4-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)Cc1ccc2ccccc2c1
InChIInChI=1S/C26H25Cl2NO4/c1-26(2,3)33-25(32)23(30)14-24(31)29(16-18-9-11-21(27)22(28)13-18)15-17-8-10-19-6-4-5-7-20(19)12-17/h4-13H,14-16H2,1-3H3
InChIKeyIZFNGRSWPZGXPG-UHFFFAOYSA-N
XLogP5.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.40
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-[(3-fluorophenyl)methyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoate
CID 505555
4-[(3,4-Dichlorobenzyl)(2-naphthylmethyl)amino]-2,4-dioxobutanoic acid
CID 504883
N-(2,4-Dichloro-benzyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504925
Tert-butyl 4-[2-naphthylmethyl(o-tolylmethyl)amino]-2,4-dioxo-butanoate
CID 505569
N-(3,5-Dichloro-benzyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504919
Tert-butyl 4-[2-naphthylmethyl(3-phenylpropyl)amino]-2,4-dioxo-butanoate
CID 505556
Tert-butyl 4-[bis(2-naphthylmethyl)amino]-2,4-dioxo-butanoate
CID 505570
Tert-butyl 4-[(3,5-dichlorophenyl)methyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoate
CID 505572
Tert-butyl 4-[(2,4-dichlorophenyl)methyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoate
CID 505579
Tert-butyl 4-[cyclohexylmethyl(2-naphthylmethyl)amino]-2,4-dioxo-butanoate
CID 505583
Tert-butyl 4-[benzyl(2-naphthylmethyl)amino]-2,4-dioxo-butanoate
CID 505586
Tert-butyl 4-[2-naphthylmethyl(phenethyl)amino]-2,4-dioxo-butanoate
CID 505587

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3,4-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-[(3,4-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate (CID 505564) is tert-butyl 4-[(3,4-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-[(3,4-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-[(3,4-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate is CC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)Cc1ccc2ccccc2c1.
What is the InChIKey of tert-butyl 4-[(3,4-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate?
The InChIKey is IZFNGRSWPZGXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2NO4/c1-26(2,3)33-25(32)23(30)14-24(31)29(16-18-9-11-21(27)22(28)13-18)15-17-8-10-19-6-4-5-7-20(19)12-17/h4-13H,14-16H2,1-3H3.
What are the key properties of tert-butyl 4-[(3,4-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate?
tert-butyl 4-[(3,4-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate has a molecular weight of 486.40 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3,4-dichlorophenyl)methyl-(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate is sourced from PubChem (CID 505564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).