[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate

C20H16BrNO4 — CID 2530967

IUPAC[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)Nc2ccc3ccccc3c2)c1
InChIInChI=1S/C20H16BrNO4/c1-25-16-8-9-18(21)17(11-16)20(24)26-12-19(23)22-15-7-6-13-4-2-3-5-14(13)10-15/h2-11H,12H2,1H3,(H,22,23)
InChIKeySEILGGSQXMODNM-UHFFFAOYSA-N
MW414.26 g/mol
LogP4.41
Rot. Bonds5

About [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate

[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (PubChem CID 2530967) has the molecular formula C20H16BrNO4 and a molecular weight of 414.26 g/mol. Its IUPAC name is [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
PubChem CID2530967
Molecular FormulaC20H16BrNO4
Molecular Weight414.26 g/mol
Exact Mass413.03
IUPAC Name[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OCC(=O)Nc2ccc3ccccc3c2)c1
InChIInChI=1S/C20H16BrNO4/c1-25-16-8-9-18(21)17(11-16)20(24)26-12-19(23)22-15-7-6-13-4-2-3-5-14(13)10-15/h2-11H,12H2,1H3,(H,22,23)
InChIKeySEILGGSQXMODNM-UHFFFAOYSA-N
XLogP4.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530910
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530860
[2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524188
[2-(4-cyanoanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531032
[2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530890
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531023
[2-(2-acetylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530706
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531055
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149341
2-O-[2-(4-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505239
[2-(naphthalen-2-ylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803664
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796123

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (CID 2530967) is [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)OCC(=O)Nc2ccc3ccccc3c2)c1.
What is the InChIKey of [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is SEILGGSQXMODNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO4/c1-25-16-8-9-18(21)17(11-16)20(24)26-12-19(23)22-15-7-6-13-4-2-3-5-14(13)10-15/h2-11H,12H2,1H3,(H,22,23).
What are the key properties of [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate has a molecular weight of 414.26 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 2530967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).