[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate

C21H16BrNO3 — CID 7808495

IUPAC[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(Br)c1)Nc1cccc2ccccc12
InChIInChI=1S/C21H16BrNO3/c22-17-8-3-5-15(13-17)11-12-21(25)26-14-20(24)23-19-10-4-7-16-6-1-2-9-18(16)19/h1-13H,14H2,(H,23,24)/b12-11+
InChIKeyGNLXBIHLMNWUIK-VAWYXSNFSA-N
MW410.27 g/mol
LogP4.80
Rot. Bonds5

About [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate

[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 7808495) has the molecular formula C21H16BrNO3 and a molecular weight of 410.27 g/mol. Its IUPAC name is [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID7808495
Molecular FormulaC21H16BrNO3
Molecular Weight410.27 g/mol
Exact Mass409.03
IUPAC Name[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(Br)c1)Nc1cccc2ccccc12
InChIInChI=1S/C21H16BrNO3/c22-17-8-3-5-15(13-17)11-12-21(25)26-14-20(24)23-19-10-4-7-16-6-1-2-9-18(16)19/h1-13H,14H2,(H,23,24)/b12-11+
InChIKeyGNLXBIHLMNWUIK-VAWYXSNFSA-N
XLogP4.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883133
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 1410053
[2-(4-methoxyanilino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
CID 3527896
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2082816
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2426056
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663116
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2548942
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2406417
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882686
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607687
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486568
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate (CID 7808495) is [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(Br)c1)Nc1cccc2ccccc12.
What is the InChIKey of [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is GNLXBIHLMNWUIK-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H16BrNO3/c22-17-8-3-5-15(13-17)11-12-21(25)26-14-20(24)23-19-10-4-7-16-6-1-2-9-18(16)19/h1-13H,14H2,(H,23,24)/b12-11+.
What are the key properties of [2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 410.27 g/mol, XLogP of 4.80, 5 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] (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 7808495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).