tert-butyl 2-[3-[(3-chloro-2-formylphenoxy)methyl]phenyl]acetate

C20H21ClO4 — CID 167532262

IUPACtert-butyl 2-[3-[(3-chloro-2-formylphenoxy)methyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cccc(COc2cccc(Cl)c2C=O)c1
InChIInChI=1S/C20H21ClO4/c1-20(2,3)25-19(23)11-14-6-4-7-15(10-14)13-24-18-9-5-8-17(21)16(18)12-22/h4-10,12H,11,13H2,1-3H3
InChIKeyADAGMJONPZBDRI-UHFFFAOYSA-N
MW360.84 g/mol
LogP4.62
Rot. Bonds6

About tert-butyl 2-[3-[(3-chloro-2-formylphenoxy)methyl]phenyl]acetate

tert-butyl 2-[3-[(3-chloro-2-formylphenoxy)methyl]phenyl]acetate (PubChem CID 167532262) has the molecular formula C20H21ClO4 and a molecular weight of 360.84 g/mol. Its IUPAC name is tert-butyl 2-[3-[(3-chloro-2-formylphenoxy)methyl]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(3-chloro-2-formylphenoxy)methyl]phenyl]acetate
PubChem CID167532262
Molecular FormulaC20H21ClO4
Molecular Weight360.84 g/mol
Exact Mass360.11
IUPAC Nametert-butyl 2-[3-[(3-chloro-2-formylphenoxy)methyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cccc(COc2cccc(Cl)c2C=O)c1
InChIInChI=1S/C20H21ClO4/c1-20(2,3)25-19(23)11-14-6-4-7-15(10-14)13-24-18-9-5-8-17(21)16(18)12-22/h4-10,12H,11,13H2,1-3H3
InChIKeyADAGMJONPZBDRI-UHFFFAOYSA-N
XLogP4.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[3-[(4-bromo-2-fluoro-3-formylphenoxy)methyl]phenyl]acetate
CID 167655423
2-chloro-6-[(3,4-dimethoxyphenyl)methoxy]benzaldehyde
CID 60790504
2-chloro-6-[(4-chlorophenyl)methoxy]benzaldehyde
CID 60791930
tert-butyl 2-(3-ethylphenyl)acetate
CID 71064752
2-chloro-6-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 79355688
tert-butyl 2-(2,3-diformylphenoxy)acetate
CID 178004978
tert-butyl 4-(2-formyl-3-phenylmethoxyphenyl)benzoate
CID 178183494
[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]boronic acid
CID 68505553
(2S)-2-amino-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 168721470
tert-butyl 2-[3-methoxy-4-[(2-phenylmethoxyphenyl)carbamoylamino]phenyl]acetate
CID 23511829
2-chloro-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methoxy]benzaldehyde
CID 66156027
4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482390

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(3-chloro-2-formylphenoxy)methyl]phenyl]acetate?
The IUPAC name of tert-butyl 2-[3-[(3-chloro-2-formylphenoxy)methyl]phenyl]acetate (CID 167532262) is tert-butyl 2-[3-[(3-chloro-2-formylphenoxy)methyl]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[(3-chloro-2-formylphenoxy)methyl]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[3-[(3-chloro-2-formylphenoxy)methyl]phenyl]acetate is CC(C)(C)OC(=O)Cc1cccc(COc2cccc(Cl)c2C=O)c1.
What is the InChIKey of tert-butyl 2-[3-[(3-chloro-2-formylphenoxy)methyl]phenyl]acetate?
The InChIKey is ADAGMJONPZBDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO4/c1-20(2,3)25-19(23)11-14-6-4-7-15(10-14)13-24-18-9-5-8-17(21)16(18)12-22/h4-10,12H,11,13H2,1-3H3.
What are the key properties of tert-butyl 2-[3-[(3-chloro-2-formylphenoxy)methyl]phenyl]acetate?
tert-butyl 2-[3-[(3-chloro-2-formylphenoxy)methyl]phenyl]acetate has a molecular weight of 360.84 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(3-chloro-2-formylphenoxy)methyl]phenyl]acetate is sourced from PubChem (CID 167532262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).