2-[2-bromo-5-(3-hydroxyphenyl)phenoxy]ethylcarbamic acid

C15H14BrNO4 — CID 91098806

IUPAC2-[2-bromo-5-(3-hydroxyphenyl)phenoxy]ethylcarbamic acid
SMILESO=C(O)NCCOc1cc(-c2cccc(O)c2)ccc1Br
InChIInChI=1S/C15H14BrNO4/c16-13-5-4-11(10-2-1-3-12(18)8-10)9-14(13)21-7-6-17-15(19)20/h1-5,8-9,17-18H,6-7H2,(H,19,20)
InChIKeyYZHIRMJPPAPGHC-UHFFFAOYSA-N
MW352.18 g/mol
LogP3.47
Rot. Bonds5

About 2-[2-bromo-5-(3-hydroxyphenyl)phenoxy]ethylcarbamic acid

2-[2-bromo-5-(3-hydroxyphenyl)phenoxy]ethylcarbamic acid (PubChem CID 91098806) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is 2-[2-bromo-5-(3-hydroxyphenyl)phenoxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[2-bromo-5-(3-hydroxyphenyl)phenoxy]ethylcarbamic acid
PubChem CID91098806
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name2-[2-bromo-5-(3-hydroxyphenyl)phenoxy]ethylcarbamic acid
SMILESO=C(O)NCCOc1cc(-c2cccc(O)c2)ccc1Br
InChIInChI=1S/C15H14BrNO4/c16-13-5-4-11(10-2-1-3-12(18)8-10)9-14(13)21-7-6-17-15(19)20/h1-5,8-9,17-18H,6-7H2,(H,19,20)
InChIKeyYZHIRMJPPAPGHC-UHFFFAOYSA-N
XLogP3.47
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromophenoxy)propylcarbamic acid
CID 69086482
2-[2-[[3-(3-hydroxyphenyl)benzoyl]amino]ethoxy]benzamide
CID 171675779
2-(2-aminophenoxy)ethylcarbamic acid
CID 70087941
1-[2-(2-bromophenoxy)ethyl]-3-(3,5-dimethylphenyl)urea
CID 112971083
2-(2-chloro-4-methylphenoxy)ethylcarbamic acid
CID 146277340
2-(2-tert-butylphenoxy)ethylcarbamic acid
CID 118869764
N-[2-(2-bromophenoxy)ethyl]-2-methylpropanamide
CID 113099538
1-[2-(2-bromophenoxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112971033
4-[2-[2-[2-[2-(2,5-dibromophenoxy)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
CID 53338797
N-[2-(2-bromophenoxy)ethyl]-3-phenoxypropanamide
CID 113099576
N-[2-(2-bromo-4-methylphenoxy)ethyl]acetamide
CID 3822965
3-(3,4-dimethoxyphenyl)phenol
CID 39231875

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-5-(3-hydroxyphenyl)phenoxy]ethylcarbamic acid?
The IUPAC name of 2-[2-bromo-5-(3-hydroxyphenyl)phenoxy]ethylcarbamic acid (CID 91098806) is 2-[2-bromo-5-(3-hydroxyphenyl)phenoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[2-bromo-5-(3-hydroxyphenyl)phenoxy]ethylcarbamic acid?
The canonical SMILES for 2-[2-bromo-5-(3-hydroxyphenyl)phenoxy]ethylcarbamic acid is O=C(O)NCCOc1cc(-c2cccc(O)c2)ccc1Br.
What is the InChIKey of 2-[2-bromo-5-(3-hydroxyphenyl)phenoxy]ethylcarbamic acid?
The InChIKey is YZHIRMJPPAPGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c16-13-5-4-11(10-2-1-3-12(18)8-10)9-14(13)21-7-6-17-15(19)20/h1-5,8-9,17-18H,6-7H2,(H,19,20).
What are the key properties of 2-[2-bromo-5-(3-hydroxyphenyl)phenoxy]ethylcarbamic acid?
2-[2-bromo-5-(3-hydroxyphenyl)phenoxy]ethylcarbamic acid has a molecular weight of 352.18 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-(3-hydroxyphenyl)phenoxy]ethylcarbamic acid is sourced from PubChem (CID 91098806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).