2-[2-[(3-bromo-4-iodophenyl)carbamoylamino]ethoxy]acetic acid

C11H12BrIN2O4 — CID 114262271

IUPAC2-[2-[(3-bromo-4-iodophenyl)carbamoylamino]ethoxy]acetic acid
SMILESO=C(O)COCCNC(=O)Nc1ccc(I)c(Br)c1
InChIInChI=1S/C11H12BrIN2O4/c12-8-5-7(1-2-9(8)13)15-11(18)14-3-4-19-6-10(16)17/h1-2,5H,3-4,6H2,(H,16,17)(H2,14,15,18)
InChIKeyIMLSGVRHCZKXCG-UHFFFAOYSA-N
MW443.04 g/mol
LogP2.28
Rot. Bonds6

About 2-[2-[(3-bromo-4-iodophenyl)carbamoylamino]ethoxy]acetic acid

2-[2-[(3-bromo-4-iodophenyl)carbamoylamino]ethoxy]acetic acid (PubChem CID 114262271) has the molecular formula C11H12BrIN2O4 and a molecular weight of 443.04 g/mol. Its IUPAC name is 2-[2-[(3-bromo-4-iodophenyl)carbamoylamino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-bromo-4-iodophenyl)carbamoylamino]ethoxy]acetic acid
PubChem CID114262271
Molecular FormulaC11H12BrIN2O4
Molecular Weight443.04 g/mol
Exact Mass441.90
IUPAC Name2-[2-[(3-bromo-4-iodophenyl)carbamoylamino]ethoxy]acetic acid
SMILESO=C(O)COCCNC(=O)Nc1ccc(I)c(Br)c1
InChIInChI=1S/C11H12BrIN2O4/c12-8-5-7(1-2-9(8)13)15-11(18)14-3-4-19-6-10(16)17/h1-2,5H,3-4,6H2,(H,16,17)(H2,14,15,18)
InChIKeyIMLSGVRHCZKXCG-UHFFFAOYSA-N
XLogP2.28
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.04
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethoxy]acetic acid
CID 79463852
2-[2-[(4-iodophenyl)carbamoylamino]ethoxy]acetic acid
CID 79463530
2-[2-[(2,6-dibromophenyl)carbamoylamino]ethoxy]acetic acid
CID 107601678
2-[2-[(4-carbamoylphenyl)carbamoylamino]ethoxy]acetic acid
CID 79463712
2-[2-[(4-propan-2-yloxyphenyl)carbamoylamino]ethoxy]acetic acid
CID 79463310
2-[2-[[3-(methylaminomethyl)phenyl]carbamoylamino]ethoxy]acetic acid
CID 79463447
2-[7-[2-[[3,4-bis(trifluoromethyl)phenyl]carbamoylamino]ethoxy]heptoxy]acetic acid
CID 158833487
2-[2-[(2-bromo-4,6-difluorophenyl)carbamoylamino]ethoxy]acetic acid
CID 79464283
2-[2-[(2,6-dichlorophenyl)carbamoylamino]ethoxy]acetic acid
CID 79464423
2-[2-[(2,5-difluorophenyl)carbamoylamino]ethoxy]acetic acid
CID 79463026
1-(3-bromo-4-methylphenyl)-3-[2-(4-ethoxyphenoxy)ethyl]urea
CID 112973207
1-(3-bromo-4-methylphenyl)-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 108990571

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromo-4-iodophenyl)carbamoylamino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(3-bromo-4-iodophenyl)carbamoylamino]ethoxy]acetic acid (CID 114262271) is 2-[2-[(3-bromo-4-iodophenyl)carbamoylamino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(3-bromo-4-iodophenyl)carbamoylamino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(3-bromo-4-iodophenyl)carbamoylamino]ethoxy]acetic acid is O=C(O)COCCNC(=O)Nc1ccc(I)c(Br)c1.
What is the InChIKey of 2-[2-[(3-bromo-4-iodophenyl)carbamoylamino]ethoxy]acetic acid?
The InChIKey is IMLSGVRHCZKXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrIN2O4/c12-8-5-7(1-2-9(8)13)15-11(18)14-3-4-19-6-10(16)17/h1-2,5H,3-4,6H2,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[2-[(3-bromo-4-iodophenyl)carbamoylamino]ethoxy]acetic acid?
2-[2-[(3-bromo-4-iodophenyl)carbamoylamino]ethoxy]acetic acid has a molecular weight of 443.04 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromo-4-iodophenyl)carbamoylamino]ethoxy]acetic acid is sourced from PubChem (CID 114262271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).