[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate

C20H16FNO3 — CID 9386534

IUPAC[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2cccc3ccccc23)cc1F
InChIInChI=1S/C20H16FNO3/c1-13-9-10-15(11-17(13)21)20(24)25-12-19(23)22-18-8-4-6-14-5-2-3-7-16(14)18/h2-11H,12H2,1H3,(H,22,23)
InChIKeyBAIJVZRVCJESLT-UHFFFAOYSA-N
MW337.35 g/mol
LogP4.08
Rot. Bonds4

About [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate

[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate (PubChem CID 9386534) has the molecular formula C20H16FNO3 and a molecular weight of 337.35 g/mol. Its IUPAC name is [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
PubChem CID9386534
Molecular FormulaC20H16FNO3
Molecular Weight337.35 g/mol
Exact Mass337.11
IUPAC Name[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2cccc3ccccc23)cc1F
InChIInChI=1S/C20H16FNO3/c1-13-9-10-15(11-17(13)21)20(24)25-12-19(23)22-18-8-4-6-14-5-2-3-7-16(14)18/h2-11H,12H2,1H3,(H,22,23)
InChIKeyBAIJVZRVCJESLT-UHFFFAOYSA-N
XLogP4.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386498
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386525
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387168
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-chlorobenzoate
CID 2629383
[2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386501
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-carbamoylbenzoate
CID 30799825
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387148
[2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386670
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 40721484
[2-(3-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386505
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 2507285
[2-(naphthalen-1-ylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619913

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate (CID 9386534) is [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2cccc3ccccc23)cc1F.
What is the InChIKey of [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The InChIKey is BAIJVZRVCJESLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO3/c1-13-9-10-15(11-17(13)21)20(24)25-12-19(23)22-18-8-4-6-14-5-2-3-7-16(14)18/h2-11H,12H2,1H3,(H,22,23).
What are the key properties of [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate has a molecular weight of 337.35 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-1-ylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9386534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).