[2-oxo-2-(4-phenylanilino)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C23H19NO5 — CID 9406879

IUPAC[2-oxo-2-(4-phenylanilino)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1COc2ccccc2O1)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H19NO5/c25-22(24-18-12-10-17(11-13-18)16-6-2-1-3-7-16)15-28-23(26)21-14-27-19-8-4-5-9-20(19)29-21/h1-13,21H,14-15H2,(H,24,25)/t21-/m1/s1
InChIKeyAXQYCRWOQNFAOJ-OAQYLSRUSA-N
MW389.41 g/mol
LogP3.68
Rot. Bonds5

About [2-oxo-2-(4-phenylanilino)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-oxo-2-(4-phenylanilino)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 9406879) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylanilino)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylanilino)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID9406879
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name[2-oxo-2-(4-phenylanilino)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1COc2ccccc2O1)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H19NO5/c25-22(24-18-12-10-17(11-13-18)16-6-2-1-3-7-16)15-28-23(26)21-14-27-19-8-4-5-9-20(19)29-21/h1-13,21H,14-15H2,(H,24,25)/t21-/m1/s1
InChIKeyAXQYCRWOQNFAOJ-OAQYLSRUSA-N
XLogP3.68
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614981
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 71823102
[2-(4-carbamoylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4854546
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4203490
[2-(4-ethylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614861
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7918894
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614706
[2-(4-butoxycarbonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861623
dimethyl 5-[[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 2614581
[2-(dibenzofuran-2-ylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8522498
[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4830645
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614754

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylanilino)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylanilino)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 9406879) is [2-oxo-2-(4-phenylanilino)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylanilino)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylanilino)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C(COC(=O)[C@H]1COc2ccccc2O1)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenylanilino)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is AXQYCRWOQNFAOJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H19NO5/c25-22(24-18-12-10-17(11-13-18)16-6-2-1-3-7-16)15-28-23(26)21-14-27-19-8-4-5-9-20(19)29-21/h1-13,21H,14-15H2,(H,24,25)/t21-/m1/s1.
What are the key properties of [2-oxo-2-(4-phenylanilino)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-oxo-2-(4-phenylanilino)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylanilino)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 9406879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).