2-[3-bromo-5-(phenylmethoxycarbonylaminomethyl)phenoxy]acetic acid

C17H16BrNO5 — CID 167739160

IUPAC2-[3-bromo-5-(phenylmethoxycarbonylaminomethyl)phenoxy]acetic acid
SMILESO=C(O)COc1cc(Br)cc(CNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C17H16BrNO5/c18-14-6-13(7-15(8-14)23-11-16(20)21)9-19-17(22)24-10-12-4-2-1-3-5-12/h1-8H,9-11H2,(H,19,22)(H,20,21)
InChIKeyWEQLWBKJUKRIPO-UHFFFAOYSA-N
MW394.22 g/mol
LogP3.34
Rot. Bonds7

About 2-[3-bromo-5-(phenylmethoxycarbonylaminomethyl)phenoxy]acetic acid

2-[3-bromo-5-(phenylmethoxycarbonylaminomethyl)phenoxy]acetic acid (PubChem CID 167739160) has the molecular formula C17H16BrNO5 and a molecular weight of 394.22 g/mol. Its IUPAC name is 2-[3-bromo-5-(phenylmethoxycarbonylaminomethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-bromo-5-(phenylmethoxycarbonylaminomethyl)phenoxy]acetic acid
PubChem CID167739160
Molecular FormulaC17H16BrNO5
Molecular Weight394.22 g/mol
Exact Mass393.02
IUPAC Name2-[3-bromo-5-(phenylmethoxycarbonylaminomethyl)phenoxy]acetic acid
SMILESO=C(O)COc1cc(Br)cc(CNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C17H16BrNO5/c18-14-6-13(7-15(8-14)23-11-16(20)21)9-19-17(22)24-10-12-4-2-1-3-5-12/h1-8H,9-11H2,(H,19,22)(H,20,21)
InChIKeyWEQLWBKJUKRIPO-UHFFFAOYSA-N
XLogP3.34
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-bromo-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetic acid
CID 167725344
benzyl N-[(3-methoxyphenyl)methyl]carbamate
CID 110779928
benzyl N-[2-[2-[2-(3-bromo-5-chlorophenoxy)ethoxy]ethoxy]ethyl]carbamate
CID 142581171
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
benzyl N-[4-[3-bromo-5-(trifluoromethoxy)phenyl]butyl]carbamate
CID 66581924
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate
CID 71477342
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
(3-ethylphenyl)methyl N-benzylcarbamate
CID 174484716
3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 118581814

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(phenylmethoxycarbonylaminomethyl)phenoxy]acetic acid?
The IUPAC name of 2-[3-bromo-5-(phenylmethoxycarbonylaminomethyl)phenoxy]acetic acid (CID 167739160) is 2-[3-bromo-5-(phenylmethoxycarbonylaminomethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-bromo-5-(phenylmethoxycarbonylaminomethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[3-bromo-5-(phenylmethoxycarbonylaminomethyl)phenoxy]acetic acid is O=C(O)COc1cc(Br)cc(CNC(=O)OCc2ccccc2)c1.
What is the InChIKey of 2-[3-bromo-5-(phenylmethoxycarbonylaminomethyl)phenoxy]acetic acid?
The InChIKey is WEQLWBKJUKRIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO5/c18-14-6-13(7-15(8-14)23-11-16(20)21)9-19-17(22)24-10-12-4-2-1-3-5-12/h1-8H,9-11H2,(H,19,22)(H,20,21).
What are the key properties of 2-[3-bromo-5-(phenylmethoxycarbonylaminomethyl)phenoxy]acetic acid?
2-[3-bromo-5-(phenylmethoxycarbonylaminomethyl)phenoxy]acetic acid has a molecular weight of 394.22 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(phenylmethoxycarbonylaminomethyl)phenoxy]acetic acid is sourced from PubChem (CID 167739160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).