tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoate

C31H29NO4 — CID 505558

IUPACtert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C31H29NO4/c1-31(2,3)36-30(35)28(33)20-29(34)32(21-22-16-17-24-12-7-8-13-25(24)18-22)27-15-9-14-26(19-27)23-10-5-4-6-11-23/h4-19H,20-21H2,1-3H3
InChIKeyPPLLVJMBRZDHEU-UHFFFAOYSA-N
MW479.58 g/mol
LogP6.34
Rot. Bonds7

About tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoate

tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoate (PubChem CID 505558) has the molecular formula C31H29NO4 and a molecular weight of 479.58 g/mol. Its IUPAC name is tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoate
PubChem CID505558
Molecular FormulaC31H29NO4
Molecular Weight479.58 g/mol
Exact Mass479.21
IUPAC Nametert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C31H29NO4/c1-31(2,3)36-30(35)28(33)20-29(34)32(21-22-16-17-24-12-7-8-13-25(24)18-22)27-15-9-14-26(19-27)23-10-5-4-6-11-23/h4-19H,20-21H2,1-3H3
InChIKeyPPLLVJMBRZDHEU-UHFFFAOYSA-N
XLogP6.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 56.34
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-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoate (CID 505558) is tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoate is CC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(-c2ccccc2)c1.
What is the InChIKey of tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoate?
The InChIKey is PPLLVJMBRZDHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO4/c1-31(2,3)36-30(35)28(33)20-29(34)32(21-22-16-17-24-12-7-8-13-25(24)18-22)27-15-9-14-26(19-27)23-10-5-4-6-11-23/h4-19H,20-21H2,1-3H3.
What are the key properties of tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoate?
tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoate has a molecular weight of 479.58 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-phenylanilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).