2-(4-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate

C16H16BrNO5 — CID 7883797

IUPAC2-(4-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
SMILESCc1ccc(OCCOC(=O)CNC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C16H16BrNO5/c1-11-2-4-12(5-3-11)21-8-9-22-15(19)10-18-16(20)13-6-7-14(17)23-13/h2-7H,8-10H2,1H3,(H,18,20)
InChIKeyHSIXLSINZHPORY-UHFFFAOYSA-N
MW382.21 g/mol
LogP2.70
Rot. Bonds7

About 2-(4-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate

2-(4-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate (PubChem CID 7883797) has the molecular formula C16H16BrNO5 and a molecular weight of 382.21 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
PubChem CID7883797
Molecular FormulaC16H16BrNO5
Molecular Weight382.21 g/mol
Exact Mass381.02
IUPAC Name2-(4-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
SMILESCc1ccc(OCCOC(=O)CNC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C16H16BrNO5/c1-11-2-4-12(5-3-11)21-8-9-22-15(19)10-18-16(20)13-6-7-14(17)23-13/h2-7H,8-10H2,1H3,(H,18,20)
InChIKeyHSIXLSINZHPORY-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-fluorophenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7883800
2-(3-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7899388
5-bromo-N-[2-(4-methylphenoxy)ethyl]furan-2-carboxamide
CID 18113432
5-bromo-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]furan-2-carboxamide
CID 7978577
benzyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7899424
2-(4-methoxyphenyl)ethyl 2-[(4-methylbenzoyl)amino]acetate
CID 42008768
(4-methylphenyl) 5-bromofuran-2-carboxylate
CID 878839
5-bromo-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide
CID 4503360
2-(4-nitrophenoxy)ethyl 5-bromofuran-2-carboxylate
CID 612517
2-(2-fluorophenyl)sulfanylethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7899436
[2-(4-ethylanilino)-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7883995
5-bromo-N-[2-(methylamino)ethyl]furan-2-carboxamide;hydrochloride
CID 119500440

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate?
The IUPAC name of 2-(4-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate (CID 7883797) is 2-(4-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate is Cc1ccc(OCCOC(=O)CNC(=O)c2ccc(Br)o2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate?
The InChIKey is HSIXLSINZHPORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO5/c1-11-2-4-12(5-3-11)21-8-9-22-15(19)10-18-16(20)13-6-7-14(17)23-13/h2-7H,8-10H2,1H3,(H,18,20).
What are the key properties of 2-(4-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate?
2-(4-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-(4-methylphenoxy)ethyl 2-[(5-bromofuran-2-carbonyl)amino]acetate is sourced from PubChem (CID 7883797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).