[3-[(2-methylphenyl)carbamoyl]naphthalen-2-yl] acetate

C20H17NO3 — CID 3562787

IUPAC[3-[(2-methylphenyl)carbamoyl]naphthalen-2-yl] acetate
SMILESCC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccccc1C
InChIInChI=1S/C20H17NO3/c1-13-7-3-6-10-18(13)21-20(23)17-11-15-8-4-5-9-16(15)12-19(17)24-14(2)22/h3-12H,1-2H3,(H,21,23)
InChIKeyPMRFWCJXRSRVPS-UHFFFAOYSA-N
MW319.36 g/mol
LogP4.33
Rot. Bonds3

About [3-[(2-methylphenyl)carbamoyl]naphthalen-2-yl] acetate

[3-[(2-methylphenyl)carbamoyl]naphthalen-2-yl] acetate (PubChem CID 3562787) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is [3-[(2-methylphenyl)carbamoyl]naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[3-[(2-methylphenyl)carbamoyl]naphthalen-2-yl] acetate
PubChem CID3562787
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name[3-[(2-methylphenyl)carbamoyl]naphthalen-2-yl] acetate
SMILESCC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccccc1C
InChIInChI=1S/C20H17NO3/c1-13-7-3-6-10-18(13)21-20(23)17-11-15-8-4-5-9-16(15)12-19(17)24-14(2)22/h3-12H,1-2H3,(H,21,23)
InChIKeyPMRFWCJXRSRVPS-UHFFFAOYSA-N
XLogP4.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylphenyl)carbamoyl]naphthalen-2-yl] acetate?
The IUPAC name of [3-[(2-methylphenyl)carbamoyl]naphthalen-2-yl] acetate (CID 3562787) is [3-[(2-methylphenyl)carbamoyl]naphthalen-2-yl] acetate.
What is the SMILES notation for [3-[(2-methylphenyl)carbamoyl]naphthalen-2-yl] acetate?
The canonical SMILES for [3-[(2-methylphenyl)carbamoyl]naphthalen-2-yl] acetate is CC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccccc1C.
What is the InChIKey of [3-[(2-methylphenyl)carbamoyl]naphthalen-2-yl] acetate?
The InChIKey is PMRFWCJXRSRVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-13-7-3-6-10-18(13)21-20(23)17-11-15-8-4-5-9-16(15)12-19(17)24-14(2)22/h3-12H,1-2H3,(H,21,23).
What are the key properties of [3-[(2-methylphenyl)carbamoyl]naphthalen-2-yl] acetate?
[3-[(2-methylphenyl)carbamoyl]naphthalen-2-yl] acetate has a molecular weight of 319.36 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylphenyl)carbamoyl]naphthalen-2-yl] acetate is sourced from PubChem (CID 3562787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).