[3-(naphthalene-2-carbonylamino)naphthalen-2-yl] butanoate

C25H21NO3 — CID 127258556

IUPAC[3-(naphthalene-2-carbonylamino)naphthalen-2-yl] butanoate
SMILESCCCC(=O)Oc1cc2ccccc2cc1NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C25H21NO3/c1-2-7-24(27)29-23-16-20-11-6-5-10-19(20)15-22(23)26-25(28)21-13-12-17-8-3-4-9-18(17)14-21/h3-6,8-16H,2,7H2,1H3,(H,26,28)
InChIKeyFESCUTIYQWKRDM-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.95
Rot. Bonds5

About [3-(naphthalene-2-carbonylamino)naphthalen-2-yl] butanoate

[3-(naphthalene-2-carbonylamino)naphthalen-2-yl] butanoate (PubChem CID 127258556) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is [3-(naphthalene-2-carbonylamino)naphthalen-2-yl] butanoate.

Molecular Properties

Compound Name[3-(naphthalene-2-carbonylamino)naphthalen-2-yl] butanoate
PubChem CID127258556
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name[3-(naphthalene-2-carbonylamino)naphthalen-2-yl] butanoate
SMILESCCCC(=O)Oc1cc2ccccc2cc1NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C25H21NO3/c1-2-7-24(27)29-23-16-20-11-6-5-10-19(20)15-22(23)26-25(28)21-13-12-17-8-3-4-9-18(17)14-21/h3-6,8-16H,2,7H2,1H3,(H,26,28)
InChIKeyFESCUTIYQWKRDM-UHFFFAOYSA-N
XLogP5.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethoxyphenyl)naphthalene-2-carboxamide
CID 4011159
[1-(2-butanoyloxynaphthalen-1-yl)naphthalen-2-yl] butanoate
CID 11004443
N-(2-acetamidophenyl)naphthalene-2-carboxamide
CID 787693
N-(2-methylphenyl)naphthalene-2-carboxamide
CID 790563
N-(2-sulfanylphenyl)naphthalene-2-carboxamide
CID 23961098
N-[2-(propylcarbamoyl)phenyl]naphthalene-2-carboxamide
CID 8750851
N-[2-(difluoromethoxy)phenyl]naphthalene-2-carboxamide
CID 953096
ethyl 2-(naphthalene-2-carbonylamino)acetate
CID 43007593
N-propylnaphthalene-2-carboxamide
CID 6624536
N-(2-amino-4-methoxyphenyl)naphthalene-2-carboxamide
CID 16775616
N-pentan-2-ylnaphthalene-2-carboxamide
CID 15622075
N-(4-ethoxyphenyl)naphthalene-2-carboxamide
CID 2600548

Frequently Asked Questions

What is the IUPAC name of [3-(naphthalene-2-carbonylamino)naphthalen-2-yl] butanoate?
The IUPAC name of [3-(naphthalene-2-carbonylamino)naphthalen-2-yl] butanoate (CID 127258556) is [3-(naphthalene-2-carbonylamino)naphthalen-2-yl] butanoate.
What is the SMILES notation for [3-(naphthalene-2-carbonylamino)naphthalen-2-yl] butanoate?
The canonical SMILES for [3-(naphthalene-2-carbonylamino)naphthalen-2-yl] butanoate is CCCC(=O)Oc1cc2ccccc2cc1NC(=O)c1ccc2ccccc2c1.
What is the InChIKey of [3-(naphthalene-2-carbonylamino)naphthalen-2-yl] butanoate?
The InChIKey is FESCUTIYQWKRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3/c1-2-7-24(27)29-23-16-20-11-6-5-10-19(20)15-22(23)26-25(28)21-13-12-17-8-3-4-9-18(17)14-21/h3-6,8-16H,2,7H2,1H3,(H,26,28).
What are the key properties of [3-(naphthalene-2-carbonylamino)naphthalen-2-yl] butanoate?
[3-(naphthalene-2-carbonylamino)naphthalen-2-yl] butanoate has a molecular weight of 383.45 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(naphthalene-2-carbonylamino)naphthalen-2-yl] butanoate is sourced from PubChem (CID 127258556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).