methyl 2-[3-[[2-(2,6-dichloroanilino)phenyl]methoxy]phenyl]acetate

C22H19Cl2NO3 — CID 174584948

IUPACmethyl 2-[3-[[2-(2,6-dichloroanilino)phenyl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1cccc(OCc2ccccc2Nc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C22H19Cl2NO3/c1-27-21(26)13-15-6-4-8-17(12-15)28-14-16-7-2-3-11-20(16)25-22-18(23)9-5-10-19(22)24/h2-12,25H,13-14H2,1H3
InChIKeyNCBUWUHFYKUNRI-UHFFFAOYSA-N
MW416.30 g/mol
LogP6.03
Rot. Bonds7

About methyl 2-[3-[[2-(2,6-dichloroanilino)phenyl]methoxy]phenyl]acetate

methyl 2-[3-[[2-(2,6-dichloroanilino)phenyl]methoxy]phenyl]acetate (PubChem CID 174584948) has the molecular formula C22H19Cl2NO3 and a molecular weight of 416.30 g/mol. Its IUPAC name is methyl 2-[3-[[2-(2,6-dichloroanilino)phenyl]methoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[2-(2,6-dichloroanilino)phenyl]methoxy]phenyl]acetate
PubChem CID174584948
Molecular FormulaC22H19Cl2NO3
Molecular Weight416.30 g/mol
Exact Mass415.07
IUPAC Namemethyl 2-[3-[[2-(2,6-dichloroanilino)phenyl]methoxy]phenyl]acetate
SMILESCOC(=O)Cc1cccc(OCc2ccccc2Nc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C22H19Cl2NO3/c1-27-21(26)13-15-6-4-8-17(12-15)28-14-16-7-2-3-11-20(16)25-22-18(23)9-5-10-19(22)24/h2-12,25H,13-14H2,1H3
InChIKeyNCBUWUHFYKUNRI-UHFFFAOYSA-N
XLogP6.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.30
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[2-(2,6-dichloroanilino)phenyl]methoxy]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[2-(2,6-dichloroanilino)phenyl]methoxy]phenyl]acetate (CID 174584948) is methyl 2-[3-[[2-(2,6-dichloroanilino)phenyl]methoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[2-(2,6-dichloroanilino)phenyl]methoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[2-(2,6-dichloroanilino)phenyl]methoxy]phenyl]acetate is COC(=O)Cc1cccc(OCc2ccccc2Nc2c(Cl)cccc2Cl)c1.
What is the InChIKey of methyl 2-[3-[[2-(2,6-dichloroanilino)phenyl]methoxy]phenyl]acetate?
The InChIKey is NCBUWUHFYKUNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO3/c1-27-21(26)13-15-6-4-8-17(12-15)28-14-16-7-2-3-11-20(16)25-22-18(23)9-5-10-19(22)24/h2-12,25H,13-14H2,1H3.
What are the key properties of methyl 2-[3-[[2-(2,6-dichloroanilino)phenyl]methoxy]phenyl]acetate?
methyl 2-[3-[[2-(2,6-dichloroanilino)phenyl]methoxy]phenyl]acetate has a molecular weight of 416.30 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[2-(2,6-dichloroanilino)phenyl]methoxy]phenyl]acetate is sourced from PubChem (CID 174584948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).