ethyl (E)-4-[(6-bromonaphthalen-2-yl)amino]but-2-enoate

C16H16BrNO2 — CID 81259427

IUPACethyl (E)-4-[(6-bromonaphthalen-2-yl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNc1ccc2cc(Br)ccc2c1
InChIInChI=1S/C16H16BrNO2/c1-2-20-16(19)4-3-9-18-15-8-6-12-10-14(17)7-5-13(12)11-15/h3-8,10-11,18H,2,9H2,1H3/b4-3+
InChIKeyOPEHQAAJSGKSJK-ONEGZZNKSA-N
MW334.21 g/mol
LogP4.13
Rot. Bonds5

About ethyl (E)-4-[(6-bromonaphthalen-2-yl)amino]but-2-enoate

ethyl (E)-4-[(6-bromonaphthalen-2-yl)amino]but-2-enoate (PubChem CID 81259427) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is ethyl (E)-4-[(6-bromonaphthalen-2-yl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(6-bromonaphthalen-2-yl)amino]but-2-enoate
PubChem CID81259427
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Nameethyl (E)-4-[(6-bromonaphthalen-2-yl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNc1ccc2cc(Br)ccc2c1
InChIInChI=1S/C16H16BrNO2/c1-2-20-16(19)4-3-9-18-15-8-6-12-10-14(17)7-5-13(12)11-15/h3-8,10-11,18H,2,9H2,1H3/b4-3+
InChIKeyOPEHQAAJSGKSJK-ONEGZZNKSA-N
XLogP4.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.13
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

ethyl (E)-4-(2,4-dibromoanilino)but-2-enoate
CID 80548099
ethyl (E)-4-(3-methoxyanilino)but-2-enoate
CID 80546156
ethyl (E)-4-(4-tert-butylanilino)but-2-enoate
CID 80546458
ethyl (E)-4-(4-fluoroanilino)but-2-enoate
CID 80546281
ethyl (E)-4-(4-chloro-3-methoxyanilino)but-2-enoate
CID 107621547
ethyl (E)-4-[3-(dimethylamino)anilino]but-2-enoate
CID 115377623
ethyl (E)-4-(2-bromoanilino)but-2-enoate
CID 80546197
ethyl (E)-4-[4-cyano-3-(trifluoromethyl)anilino]but-2-enoate
CID 80546389
ethyl (E)-4-(2,6-diethylanilino)but-2-enoate
CID 80547769
N-(6-bromonaphthalen-2-yl)-2-ethoxyacetamide
CID 81003546
ethyl (E)-4-(2,6-difluoroanilino)but-2-enoate
CID 80547498
ethyl 4-(3-bromophenyl)but-2-enoate
CID 54033114

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(6-bromonaphthalen-2-yl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(6-bromonaphthalen-2-yl)amino]but-2-enoate (CID 81259427) is ethyl (E)-4-[(6-bromonaphthalen-2-yl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(6-bromonaphthalen-2-yl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(6-bromonaphthalen-2-yl)amino]but-2-enoate is CCOC(=O)/C=C/CNc1ccc2cc(Br)ccc2c1.
What is the InChIKey of ethyl (E)-4-[(6-bromonaphthalen-2-yl)amino]but-2-enoate?
The InChIKey is OPEHQAAJSGKSJK-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-2-20-16(19)4-3-9-18-15-8-6-12-10-14(17)7-5-13(12)11-15/h3-8,10-11,18H,2,9H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4-[(6-bromonaphthalen-2-yl)amino]but-2-enoate?
ethyl (E)-4-[(6-bromonaphthalen-2-yl)amino]but-2-enoate has a molecular weight of 334.21 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(6-bromonaphthalen-2-yl)amino]but-2-enoate is sourced from PubChem (CID 81259427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).