(4-methoxyphenyl) 2-(1,6-dibromonaphthalen-2-yl)oxyacetate

C19H14Br2O4 — CID 3454697

IUPAC(4-methoxyphenyl) 2-(1,6-dibromonaphthalen-2-yl)oxyacetate
SMILESCOc1ccc(OC(=O)COc2ccc3cc(Br)ccc3c2Br)cc1
InChIInChI=1S/C19H14Br2O4/c1-23-14-4-6-15(7-5-14)25-18(22)11-24-17-9-2-12-10-13(20)3-8-16(12)19(17)21/h2-10H,11H2,1H3
InChIKeyMRMLMZGPNJNKLB-UHFFFAOYSA-N
MW466.13 g/mol
LogP5.36
Rot. Bonds5

About (4-methoxyphenyl) 2-(1,6-dibromonaphthalen-2-yl)oxyacetate

(4-methoxyphenyl) 2-(1,6-dibromonaphthalen-2-yl)oxyacetate (PubChem CID 3454697) has the molecular formula C19H14Br2O4 and a molecular weight of 466.13 g/mol. Its IUPAC name is (4-methoxyphenyl) 2-(1,6-dibromonaphthalen-2-yl)oxyacetate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2-(1,6-dibromonaphthalen-2-yl)oxyacetate
PubChem CID3454697
Molecular FormulaC19H14Br2O4
Molecular Weight466.13 g/mol
Exact Mass463.93
IUPAC Name(4-methoxyphenyl) 2-(1,6-dibromonaphthalen-2-yl)oxyacetate
SMILESCOc1ccc(OC(=O)COc2ccc3cc(Br)ccc3c2Br)cc1
InChIInChI=1S/C19H14Br2O4/c1-23-14-4-6-15(7-5-14)25-18(22)11-24-17-9-2-12-10-13(20)3-8-16(12)19(17)21/h2-10H,11H2,1H3
InChIKeyMRMLMZGPNJNKLB-UHFFFAOYSA-N
XLogP5.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.13
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,6-dibromonaphthalen-2-yl)oxy-N-(4-methoxyphenyl)acetamide
CID 3326030
N-[[[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]amino]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 3307662
2-(1,6-dibromonaphthalen-2-yl)oxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]acetamide
CID 4636278
4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxybenzoic acid
CID 54855272
(1-bromonaphthalen-2-yl) 2-(2-methoxyphenoxy)acetate
CID 7918561
2-(1,6-dibromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone
CID 3330511
(4-nitrophenyl) 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 4213554
methyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 4779140
naphthalen-2-yl 2-(6-bromo-2-methoxynaphthalen-1-yl)acetate
CID 4864831
(4-methoxyphenyl) 2-(2,4-dichlorophenoxy)acetate
CID 914130
(7-methoxynaphthalen-2-yl) 2-(3-bromophenoxy)acetate
CID 7581544
N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-2-(1,6-dibromonaphthalen-2-yl)oxyacetohydrazide
CID 3335299

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2-(1,6-dibromonaphthalen-2-yl)oxyacetate?
The IUPAC name of (4-methoxyphenyl) 2-(1,6-dibromonaphthalen-2-yl)oxyacetate (CID 3454697) is (4-methoxyphenyl) 2-(1,6-dibromonaphthalen-2-yl)oxyacetate.
What is the SMILES notation for (4-methoxyphenyl) 2-(1,6-dibromonaphthalen-2-yl)oxyacetate?
The canonical SMILES for (4-methoxyphenyl) 2-(1,6-dibromonaphthalen-2-yl)oxyacetate is COc1ccc(OC(=O)COc2ccc3cc(Br)ccc3c2Br)cc1.
What is the InChIKey of (4-methoxyphenyl) 2-(1,6-dibromonaphthalen-2-yl)oxyacetate?
The InChIKey is MRMLMZGPNJNKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Br2O4/c1-23-14-4-6-15(7-5-14)25-18(22)11-24-17-9-2-12-10-13(20)3-8-16(12)19(17)21/h2-10H,11H2,1H3.
What are the key properties of (4-methoxyphenyl) 2-(1,6-dibromonaphthalen-2-yl)oxyacetate?
(4-methoxyphenyl) 2-(1,6-dibromonaphthalen-2-yl)oxyacetate has a molecular weight of 466.13 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2-(1,6-dibromonaphthalen-2-yl)oxyacetate is sourced from PubChem (CID 3454697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).