2-(3-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate

C16H16BrNO5 — CID 7899388

IUPAC2-(3-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
SMILESCc1cccc(OCCOC(=O)CNC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C16H16BrNO5/c1-11-3-2-4-12(9-11)21-7-8-22-15(19)10-18-16(20)13-5-6-14(17)23-13/h2-6,9H,7-8,10H2,1H3,(H,18,20)
InChIKeyIXUHLJBIVQDTKT-UHFFFAOYSA-N
MW382.21 g/mol
LogP2.70
Rot. Bonds7

About 2-(3-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate

2-(3-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate (PubChem CID 7899388) has the molecular formula C16H16BrNO5 and a molecular weight of 382.21 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
PubChem CID7899388
Molecular FormulaC16H16BrNO5
Molecular Weight382.21 g/mol
Exact Mass381.02
IUPAC Name2-(3-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
SMILESCc1cccc(OCCOC(=O)CNC(=O)c2ccc(Br)o2)c1
InChIInChI=1S/C16H16BrNO5/c1-11-3-2-4-12(9-11)21-7-8-22-15(19)10-18-16(20)13-5-6-14(17)23-13/h2-6,9H,7-8,10H2,1H3,(H,18,20)
InChIKeyIXUHLJBIVQDTKT-UHFFFAOYSA-N
XLogP2.70
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7883797
2-(4-fluorophenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7883800
2-(3-methylphenoxy)ethyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880382
2-(3-methylphenoxy)ethyl 2-[(3-fluorobenzoyl)amino]acetate
CID 8662514
2-(3-methylphenoxy)ethyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 7807719
2-(3-methylphenoxy)ethyl 2-[(3,4-diethoxybenzoyl)amino]acetate
CID 42965613
5-chloro-N-[2-(3-methylphenoxy)ethyl]furan-2-carboxamide
CID 32754386
5-bromo-N-[2-(4-methylphenoxy)ethyl]furan-2-carboxamide
CID 18113432
benzyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7899424
ethyl 2-[2-(3-methylphenoxy)ethylcarbamoylamino]acetate
CID 47110276
2-(3-bromophenoxy)ethyl 2-[(4-bromobenzoyl)amino]acetate
CID 2407342
2-(3-methylphenoxy)ethyl butanoate
CID 13247559

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate (CID 7899388) is 2-(3-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate is Cc1cccc(OCCOC(=O)CNC(=O)c2ccc(Br)o2)c1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate?
The InChIKey is IXUHLJBIVQDTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO5/c1-11-3-2-4-12(9-11)21-7-8-22-15(19)10-18-16(20)13-5-6-14(17)23-13/h2-6,9H,7-8,10H2,1H3,(H,18,20).
What are the key properties of 2-(3-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate?
2-(3-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate has a molecular weight of 382.21 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate is sourced from PubChem (CID 7899388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).