oxan-2-yl 2-(2,6-dichloroanilino)-2-(2-phenylacetyl)oxyacetate

C21H21Cl2NO5 — CID 142637584

IUPACoxan-2-yl 2-(2,6-dichloroanilino)-2-(2-phenylacetyl)oxyacetate
SMILESO=C(Cc1ccccc1)OC(Nc1c(Cl)cccc1Cl)C(=O)OC1CCCCO1
InChIInChI=1S/C21H21Cl2NO5/c22-15-9-6-10-16(23)19(15)24-20(21(26)29-18-11-4-5-12-27-18)28-17(25)13-14-7-2-1-3-8-14/h1-3,6-10,18,20,24H,4-5,11-13H2
InChIKeySYYMUQJXLQIWCU-UHFFFAOYSA-N
MW438.31 g/mol
LogP4.59
Rot. Bonds7

About oxan-2-yl 2-(2,6-dichloroanilino)-2-(2-phenylacetyl)oxyacetate

oxan-2-yl 2-(2,6-dichloroanilino)-2-(2-phenylacetyl)oxyacetate (PubChem CID 142637584) has the molecular formula C21H21Cl2NO5 and a molecular weight of 438.31 g/mol. Its IUPAC name is oxan-2-yl 2-(2,6-dichloroanilino)-2-(2-phenylacetyl)oxyacetate.

Molecular Properties

Compound Nameoxan-2-yl 2-(2,6-dichloroanilino)-2-(2-phenylacetyl)oxyacetate
PubChem CID142637584
Molecular FormulaC21H21Cl2NO5
Molecular Weight438.31 g/mol
Exact Mass437.08
IUPAC Nameoxan-2-yl 2-(2,6-dichloroanilino)-2-(2-phenylacetyl)oxyacetate
SMILESO=C(Cc1ccccc1)OC(Nc1c(Cl)cccc1Cl)C(=O)OC1CCCCO1
InChIInChI=1S/C21H21Cl2NO5/c22-15-9-6-10-16(23)19(15)24-20(21(26)29-18-11-4-5-12-27-18)28-17(25)13-14-7-2-1-3-8-14/h1-3,6-10,18,20,24H,4-5,11-13H2
InChIKeySYYMUQJXLQIWCU-UHFFFAOYSA-N
XLogP4.59
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3-chlorophenyl)methyl 2-(2,6-dichloroanilino)-2-(2-phenylacetyl)oxyacetate
CID 139661100
oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate
CID 131720683
bis(oxan-2-yl) 2-benzylpropanedioate
CID 14723470
cyclohexanamine;oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate
CID 172828135
oxan-2-yl 3-phenylpropanoate
CID 10609743
methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate
CID 14804719
benzyl (2S)-2-amino-4-(oxan-2-yloxy)butanoate
CID 70956918
4-(2-chlorophenyl)-2,2-dimethyl-N-(oxan-2-yloxy)butanamide
CID 150816823
(2Z)-N-methyl-2-(oxan-2-yloxyimino)-3-phenylpropanamide
CID 59421110
(3S)-N-benzyl-4-hydroxy-3-(oxan-2-yloxy)butanamide
CID 139705725
benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate
CID 10568752
4-(2-chlorophenyl)-N-[(2S)-oxan-2-yl]oxyoxane-4-carboxamide
CID 95322508

Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 2-(2,6-dichloroanilino)-2-(2-phenylacetyl)oxyacetate?
The IUPAC name of oxan-2-yl 2-(2,6-dichloroanilino)-2-(2-phenylacetyl)oxyacetate (CID 142637584) is oxan-2-yl 2-(2,6-dichloroanilino)-2-(2-phenylacetyl)oxyacetate.
What is the SMILES notation for oxan-2-yl 2-(2,6-dichloroanilino)-2-(2-phenylacetyl)oxyacetate?
The canonical SMILES for oxan-2-yl 2-(2,6-dichloroanilino)-2-(2-phenylacetyl)oxyacetate is O=C(Cc1ccccc1)OC(Nc1c(Cl)cccc1Cl)C(=O)OC1CCCCO1.
What is the InChIKey of oxan-2-yl 2-(2,6-dichloroanilino)-2-(2-phenylacetyl)oxyacetate?
The InChIKey is SYYMUQJXLQIWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO5/c22-15-9-6-10-16(23)19(15)24-20(21(26)29-18-11-4-5-12-27-18)28-17(25)13-14-7-2-1-3-8-14/h1-3,6-10,18,20,24H,4-5,11-13H2.
What are the key properties of oxan-2-yl 2-(2,6-dichloroanilino)-2-(2-phenylacetyl)oxyacetate?
oxan-2-yl 2-(2,6-dichloroanilino)-2-(2-phenylacetyl)oxyacetate has a molecular weight of 438.31 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 2-(2,6-dichloroanilino)-2-(2-phenylacetyl)oxyacetate is sourced from PubChem (CID 142637584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).