tert-butyl 4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate

C26H22Cl2N2O4 — CID 505568

IUPACtert-butyl 4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccc(C#N)cc2c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H22Cl2N2O4/c1-26(2,3)34-25(33)23(31)13-24(32)30(20-8-9-21(27)22(28)12-20)15-17-5-7-18-6-4-16(14-29)10-19(18)11-17/h4-12H,13,15H2,1-3H3
InChIKeyMLTHCXWJIMILLR-UHFFFAOYSA-N
MW497.38 g/mol
LogP5.85
Rot. Bonds6

About tert-butyl 4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate

tert-butyl 4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate (PubChem CID 505568) has the molecular formula C26H22Cl2N2O4 and a molecular weight of 497.38 g/mol. Its IUPAC name is tert-butyl 4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate
PubChem CID505568
Molecular FormulaC26H22Cl2N2O4
Molecular Weight497.38 g/mol
Exact Mass496.10
IUPAC Nametert-butyl 4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccc(C#N)cc2c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H22Cl2N2O4/c1-26(2,3)34-25(33)23(31)13-24(32)30(20-8-9-21(27)22(28)12-20)15-17-5-7-18-6-4-16(14-29)10-19(18)11-17/h4-12H,13,15H2,1-3H3
InChIKeyMLTHCXWJIMILLR-UHFFFAOYSA-N
XLogP5.85
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.38
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate (CID 505568) is tert-butyl 4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate is CC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccc(C#N)cc2c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl 4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate?
The InChIKey is MLTHCXWJIMILLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O4/c1-26(2,3)34-25(33)23(31)13-24(32)30(20-8-9-21(27)22(28)12-20)15-17-5-7-18-6-4-16(14-29)10-19(18)11-17/h4-12H,13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate?
tert-butyl 4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate has a molecular weight of 497.38 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3,4-dichloro-N-[(7-cyanonaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).