2-[3,6-dibenzyl-1-bromo-7-(2-bromoethoxy)naphthalen-2-yl]oxyacetic acid

C28H24Br2O4 — CID 142679062

IUPAC2-[3,6-dibenzyl-1-bromo-7-(2-bromoethoxy)naphthalen-2-yl]oxyacetic acid
SMILESO=C(O)COc1c(Cc2ccccc2)cc2cc(Cc3ccccc3)c(OCCBr)cc2c1Br
InChIInChI=1S/C28H24Br2O4/c29-11-12-33-25-17-24-21(15-22(25)13-19-7-3-1-4-8-19)16-23(14-20-9-5-2-6-10-20)28(27(24)30)34-18-26(31)32/h1-10,15-17H,11-14,18H2,(H,31,32)
InChIKeyAADHVOVORARYAB-UHFFFAOYSA-N
MW584.30 g/mol
LogP7.02
Rot. Bonds10

About 2-[3,6-dibenzyl-1-bromo-7-(2-bromoethoxy)naphthalen-2-yl]oxyacetic acid

2-[3,6-dibenzyl-1-bromo-7-(2-bromoethoxy)naphthalen-2-yl]oxyacetic acid (PubChem CID 142679062) has the molecular formula C28H24Br2O4 and a molecular weight of 584.30 g/mol. Its IUPAC name is 2-[3,6-dibenzyl-1-bromo-7-(2-bromoethoxy)naphthalen-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3,6-dibenzyl-1-bromo-7-(2-bromoethoxy)naphthalen-2-yl]oxyacetic acid
PubChem CID142679062
Molecular FormulaC28H24Br2O4
Molecular Weight584.30 g/mol
Exact Mass582.00
IUPAC Name2-[3,6-dibenzyl-1-bromo-7-(2-bromoethoxy)naphthalen-2-yl]oxyacetic acid
SMILESO=C(O)COc1c(Cc2ccccc2)cc2cc(Cc3ccccc3)c(OCCBr)cc2c1Br
InChIInChI=1S/C28H24Br2O4/c29-11-12-33-25-17-24-21(15-22(25)13-19-7-3-1-4-8-19)16-23(14-20-9-5-2-6-10-20)28(27(24)30)34-18-26(31)32/h1-10,15-17H,11-14,18H2,(H,31,32)
InChIKeyAADHVOVORARYAB-UHFFFAOYSA-N
XLogP7.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.30
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3,6-dibenzyl-1-bromo-7-methoxynaphthalen-2-yl)oxyacetate
CID 142679051
2-[2-benzyl-4-[3-benzyl-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetic acid;hydrochloride
CID 44557839
3-benzyl-1-(3-benzyl-2-bromonaphthalen-1-yl)-2-bromonaphthalene
CID 176915963
(3-benzyl-1,6-dibromonaphthalen-2-yl) hypoiodite
CID 89468148
2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
2-[3-[2-(carboxymethoxy)phenanthren-3-yl]phenanthren-2-yl]oxyacetic acid
CID 176819800
2,3-dibenzylnaphthalene-1-carboxylic acid
CID 141413353
2-[3,5-dibenzyl-4-[(4-chlorophenyl)methoxy]phenyl]acetic acid
CID 175659552
1-(2-bromoethoxy)-2-[(4-chlorophenyl)methyl]benzene
CID 56925902
2-[2,6-bis(chloromethyl)phenoxy]acetic acid
CID 67248346
2-[2,5-bis(carboxymethoxy)-4-(carboxymethyl)phenyl]acetic acid
CID 90901057
2-[3-butoxy-1-[3-butoxy-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)-2-(carboxymethoxy)naphthalen-1-yl]-4-(2-butoxy-3-phenylmethoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetic acid
CID 177473897

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-dibenzyl-1-bromo-7-(2-bromoethoxy)naphthalen-2-yl]oxyacetic acid?
The IUPAC name of 2-[3,6-dibenzyl-1-bromo-7-(2-bromoethoxy)naphthalen-2-yl]oxyacetic acid (CID 142679062) is 2-[3,6-dibenzyl-1-bromo-7-(2-bromoethoxy)naphthalen-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[3,6-dibenzyl-1-bromo-7-(2-bromoethoxy)naphthalen-2-yl]oxyacetic acid?
The canonical SMILES for 2-[3,6-dibenzyl-1-bromo-7-(2-bromoethoxy)naphthalen-2-yl]oxyacetic acid is O=C(O)COc1c(Cc2ccccc2)cc2cc(Cc3ccccc3)c(OCCBr)cc2c1Br.
What is the InChIKey of 2-[3,6-dibenzyl-1-bromo-7-(2-bromoethoxy)naphthalen-2-yl]oxyacetic acid?
The InChIKey is AADHVOVORARYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Br2O4/c29-11-12-33-25-17-24-21(15-22(25)13-19-7-3-1-4-8-19)16-23(14-20-9-5-2-6-10-20)28(27(24)30)34-18-26(31)32/h1-10,15-17H,11-14,18H2,(H,31,32).
What are the key properties of 2-[3,6-dibenzyl-1-bromo-7-(2-bromoethoxy)naphthalen-2-yl]oxyacetic acid?
2-[3,6-dibenzyl-1-bromo-7-(2-bromoethoxy)naphthalen-2-yl]oxyacetic acid has a molecular weight of 584.30 g/mol, XLogP of 7.02, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-dibenzyl-1-bromo-7-(2-bromoethoxy)naphthalen-2-yl]oxyacetic acid is sourced from PubChem (CID 142679062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).