tert-butyl 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoate

C25H22BrCl2NO4 — CID 505561

IUPACtert-butyl 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1Br)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H22BrCl2NO4/c1-25(2,3)33-24(32)21(30)13-22(31)29(17-10-11-19(27)20(28)12-17)14-16-9-8-15-6-4-5-7-18(15)23(16)26/h4-12H,13-14H2,1-3H3
InChIKeyZUNBQHUHACLAME-UHFFFAOYSA-N
MW551.26 g/mol
LogP6.74
Rot. Bonds6

About tert-butyl 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoate

tert-butyl 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoate (PubChem CID 505561) has the molecular formula C25H22BrCl2NO4 and a molecular weight of 551.26 g/mol. Its IUPAC name is tert-butyl 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoate
PubChem CID505561
Molecular FormulaC25H22BrCl2NO4
Molecular Weight551.26 g/mol
Exact Mass549.01
IUPAC Nametert-butyl 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1Br)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H22BrCl2NO4/c1-25(2,3)33-24(32)21(30)13-22(31)29(17-10-11-19(27)20(28)12-17)14-16-9-8-15-6-4-5-7-18(15)23(16)26/h4-12H,13-14H2,1-3H3
InChIKeyZUNBQHUHACLAME-UHFFFAOYSA-N
XLogP6.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.26
LogP ≤ 56.74
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'}

Analyze tert-butyl 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoate (CID 505561) is tert-butyl 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoate is CC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1Br)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoate?
The InChIKey is ZUNBQHUHACLAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrCl2NO4/c1-25(2,3)33-24(32)21(30)13-22(31)29(17-10-11-19(27)20(28)12-17)14-16-9-8-15-6-4-5-7-18(15)23(16)26/h4-12H,13-14H2,1-3H3.
What are the key properties of tert-butyl 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoate?
tert-butyl 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoate has a molecular weight of 551.26 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N-[(1-bromonaphthalen-2-yl)methyl]-3,4-dichloroanilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).