[2-[1,4-dioxo-2-(pentanoylamino)-3H-naphthalen-2-yl]-5-propan-2-ylphenyl] 2,2-dimethylpropanoate

C29H35NO5 — CID 138714422

IUPAC[2-[1,4-dioxo-2-(pentanoylamino)-3H-naphthalen-2-yl]-5-propan-2-ylphenyl] 2,2-dimethylpropanoate
SMILESCCCCC(=O)NC1(c2ccc(C(C)C)cc2OC(=O)C(C)(C)C)CC(=O)c2ccccc2C1=O
InChIInChI=1S/C29H35NO5/c1-7-8-13-25(32)30-29(17-23(31)20-11-9-10-12-21(20)26(29)33)22-15-14-19(18(2)3)16-24(22)35-27(34)28(4,5)6/h9-12,14-16,18H,7-8,13,17H2,1-6H3,(H,30,32)
InChIKeyZSNSBJGBVAGWMG-UHFFFAOYSA-N
MW477.60 g/mol
LogP5.73
Rot. Bonds7

About [2-[1,4-dioxo-2-(pentanoylamino)-3H-naphthalen-2-yl]-5-propan-2-ylphenyl] 2,2-dimethylpropanoate

[2-[1,4-dioxo-2-(pentanoylamino)-3H-naphthalen-2-yl]-5-propan-2-ylphenyl] 2,2-dimethylpropanoate (PubChem CID 138714422) has the molecular formula C29H35NO5 and a molecular weight of 477.60 g/mol. Its IUPAC name is [2-[1,4-dioxo-2-(pentanoylamino)-3H-naphthalen-2-yl]-5-propan-2-ylphenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[1,4-dioxo-2-(pentanoylamino)-3H-naphthalen-2-yl]-5-propan-2-ylphenyl] 2,2-dimethylpropanoate
PubChem CID138714422
Molecular FormulaC29H35NO5
Molecular Weight477.60 g/mol
Exact Mass477.25
IUPAC Name[2-[1,4-dioxo-2-(pentanoylamino)-3H-naphthalen-2-yl]-5-propan-2-ylphenyl] 2,2-dimethylpropanoate
SMILESCCCCC(=O)NC1(c2ccc(C(C)C)cc2OC(=O)C(C)(C)C)CC(=O)c2ccccc2C1=O
InChIInChI=1S/C29H35NO5/c1-7-8-13-25(32)30-29(17-23(31)20-11-9-10-12-21(20)26(29)33)22-15-14-19(18(2)3)16-24(22)35-27(34)28(4,5)6/h9-12,14-16,18H,7-8,13,17H2,1-6H3,(H,30,32)
InChIKeyZSNSBJGBVAGWMG-UHFFFAOYSA-N
XLogP5.73
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1,4-dioxo-2-(pentanoylamino)-3H-naphthalen-2-yl]-5-propan-2-ylphenyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[1,4-dioxo-2-(pentanoylamino)-3H-naphthalen-2-yl]-5-propan-2-ylphenyl] 2,2-dimethylpropanoate (CID 138714422) is [2-[1,4-dioxo-2-(pentanoylamino)-3H-naphthalen-2-yl]-5-propan-2-ylphenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[1,4-dioxo-2-(pentanoylamino)-3H-naphthalen-2-yl]-5-propan-2-ylphenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[1,4-dioxo-2-(pentanoylamino)-3H-naphthalen-2-yl]-5-propan-2-ylphenyl] 2,2-dimethylpropanoate is CCCCC(=O)NC1(c2ccc(C(C)C)cc2OC(=O)C(C)(C)C)CC(=O)c2ccccc2C1=O.
What is the InChIKey of [2-[1,4-dioxo-2-(pentanoylamino)-3H-naphthalen-2-yl]-5-propan-2-ylphenyl] 2,2-dimethylpropanoate?
The InChIKey is ZSNSBJGBVAGWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO5/c1-7-8-13-25(32)30-29(17-23(31)20-11-9-10-12-21(20)26(29)33)22-15-14-19(18(2)3)16-24(22)35-27(34)28(4,5)6/h9-12,14-16,18H,7-8,13,17H2,1-6H3,(H,30,32).
What are the key properties of [2-[1,4-dioxo-2-(pentanoylamino)-3H-naphthalen-2-yl]-5-propan-2-ylphenyl] 2,2-dimethylpropanoate?
[2-[1,4-dioxo-2-(pentanoylamino)-3H-naphthalen-2-yl]-5-propan-2-ylphenyl] 2,2-dimethylpropanoate has a molecular weight of 477.60 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,4-dioxo-2-(pentanoylamino)-3H-naphthalen-2-yl]-5-propan-2-ylphenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 138714422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).