tert-butyl 4-[3,4-dichloro-N-[(1-methylnaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate

C26H25Cl2NO4 — CID 142214411

IUPACtert-butyl 4-[3,4-dichloro-N-[(1-methylnaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate
SMILESCc1c(CN(C(=O)CC(=O)C(=O)OC(C)(C)C)c2ccc(Cl)c(Cl)c2)ccc2ccccc12
InChIInChI=1S/C26H25Cl2NO4/c1-16-18(10-9-17-7-5-6-8-20(16)17)15-29(19-11-12-21(27)22(28)13-19)24(31)14-23(30)25(32)33-26(2,3)4/h5-13H,14-15H2,1-4H3
InChIKeyWVQRPCFEDCJRHE-UHFFFAOYSA-N
MW486.40 g/mol
LogP6.29
Rot. Bonds6

About tert-butyl 4-[3,4-dichloro-N-[(1-methylnaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate

tert-butyl 4-[3,4-dichloro-N-[(1-methylnaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate (PubChem CID 142214411) has the molecular formula C26H25Cl2NO4 and a molecular weight of 486.40 g/mol. Its IUPAC name is tert-butyl 4-[3,4-dichloro-N-[(1-methylnaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[3,4-dichloro-N-[(1-methylnaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate
PubChem CID142214411
Molecular FormulaC26H25Cl2NO4
Molecular Weight486.40 g/mol
Exact Mass485.12
IUPAC Nametert-butyl 4-[3,4-dichloro-N-[(1-methylnaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate
SMILESCc1c(CN(C(=O)CC(=O)C(=O)OC(C)(C)C)c2ccc(Cl)c(Cl)c2)ccc2ccccc12
InChIInChI=1S/C26H25Cl2NO4/c1-16-18(10-9-17-7-5-6-8-20(16)17)15-29(19-11-12-21(27)22(28)13-19)24(31)14-23(30)25(32)33-26(2,3)4/h5-13H,14-15H2,1-4H3
InChIKeyWVQRPCFEDCJRHE-UHFFFAOYSA-N
XLogP6.29
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.40
LogP ≤ 56.29
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3,4-dichloro-N-[(1-methylnaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-[3,4-dichloro-N-[(1-methylnaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate (CID 142214411) is tert-butyl 4-[3,4-dichloro-N-[(1-methylnaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-[3,4-dichloro-N-[(1-methylnaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-[3,4-dichloro-N-[(1-methylnaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate is Cc1c(CN(C(=O)CC(=O)C(=O)OC(C)(C)C)c2ccc(Cl)c(Cl)c2)ccc2ccccc12.
What is the InChIKey of tert-butyl 4-[3,4-dichloro-N-[(1-methylnaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate?
The InChIKey is WVQRPCFEDCJRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2NO4/c1-16-18(10-9-17-7-5-6-8-20(16)17)15-29(19-11-12-21(27)22(28)13-19)24(31)14-23(30)25(32)33-26(2,3)4/h5-13H,14-15H2,1-4H3.
What are the key properties of tert-butyl 4-[3,4-dichloro-N-[(1-methylnaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate?
tert-butyl 4-[3,4-dichloro-N-[(1-methylnaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate has a molecular weight of 486.40 g/mol, XLogP of 6.29, 6 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-dichloro-N-[(1-methylnaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate is sourced from PubChem (CID 142214411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).