4-naphthalen-1-yl-N-(naphthalen-2-ylmethyl)-3,4-dioxo-N-phenylbutanamide

C31H23NO3 — CID 504963

IUPAC4-naphthalen-1-yl-N-(naphthalen-2-ylmethyl)-3,4-dioxo-N-phenylbutanamide
SMILESO=C(CC(=O)N(Cc1ccc2ccccc2c1)c1ccccc1)C(=O)c1cccc2ccccc12
InChIInChI=1S/C31H23NO3/c33-29(31(35)28-16-8-12-24-10-6-7-15-27(24)28)20-30(34)32(26-13-2-1-3-14-26)21-22-17-18-23-9-4-5-11-25(23)19-22/h1-19H,20-21H2
InChIKeyDPUSBSYRDOQGHN-UHFFFAOYSA-N
MW457.53 g/mol
LogP6.37
Rot. Bonds7

About 4-naphthalen-1-yl-N-(naphthalen-2-ylmethyl)-3,4-dioxo-N-phenylbutanamide

4-naphthalen-1-yl-N-(naphthalen-2-ylmethyl)-3,4-dioxo-N-phenylbutanamide (PubChem CID 504963) has the molecular formula C31H23NO3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-naphthalen-1-yl-N-(naphthalen-2-ylmethyl)-3,4-dioxo-N-phenylbutanamide.

Molecular Properties

Compound Name4-naphthalen-1-yl-N-(naphthalen-2-ylmethyl)-3,4-dioxo-N-phenylbutanamide
PubChem CID504963
Molecular FormulaC31H23NO3
Molecular Weight457.53 g/mol
Exact Mass457.17
IUPAC Name4-naphthalen-1-yl-N-(naphthalen-2-ylmethyl)-3,4-dioxo-N-phenylbutanamide
SMILESO=C(CC(=O)N(Cc1ccc2ccccc2c1)c1ccccc1)C(=O)c1cccc2ccccc12
InChIInChI=1S/C31H23NO3/c33-29(31(35)28-16-8-12-24-10-6-7-15-27(24)28)20-30(34)32(26-13-2-1-3-14-26)21-22-17-18-23-9-4-5-11-25(23)19-22/h1-19H,20-21H2
InChIKeyDPUSBSYRDOQGHN-UHFFFAOYSA-N
XLogP6.37
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 4-naphthalen-1-yl-N-(naphthalen-2-ylmethyl)-3,4-dioxo-N-phenylbutanamide?
The IUPAC name of 4-naphthalen-1-yl-N-(naphthalen-2-ylmethyl)-3,4-dioxo-N-phenylbutanamide (CID 504963) is 4-naphthalen-1-yl-N-(naphthalen-2-ylmethyl)-3,4-dioxo-N-phenylbutanamide.
What is the SMILES notation for 4-naphthalen-1-yl-N-(naphthalen-2-ylmethyl)-3,4-dioxo-N-phenylbutanamide?
The canonical SMILES for 4-naphthalen-1-yl-N-(naphthalen-2-ylmethyl)-3,4-dioxo-N-phenylbutanamide is O=C(CC(=O)N(Cc1ccc2ccccc2c1)c1ccccc1)C(=O)c1cccc2ccccc12.
What is the InChIKey of 4-naphthalen-1-yl-N-(naphthalen-2-ylmethyl)-3,4-dioxo-N-phenylbutanamide?
The InChIKey is DPUSBSYRDOQGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23NO3/c33-29(31(35)28-16-8-12-24-10-6-7-15-27(24)28)20-30(34)32(26-13-2-1-3-14-26)21-22-17-18-23-9-4-5-11-25(23)19-22/h1-19H,20-21H2.
What are the key properties of 4-naphthalen-1-yl-N-(naphthalen-2-ylmethyl)-3,4-dioxo-N-phenylbutanamide?
4-naphthalen-1-yl-N-(naphthalen-2-ylmethyl)-3,4-dioxo-N-phenylbutanamide has a molecular weight of 457.53 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-1-yl-N-(naphthalen-2-ylmethyl)-3,4-dioxo-N-phenylbutanamide is sourced from PubChem (CID 504963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).