[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C21H21NO7 — CID 7841697

IUPAC[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H21NO7/c1-2-9-28-20(24)14-3-6-16(7-4-14)22-19(23)13-29-21(25)15-5-8-17-18(12-15)27-11-10-26-17/h3-8,12H,2,9-11,13H2,1H3,(H,22,23)
InChIKeySHHSOBCITXBUIG-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.82
Rot. Bonds7

About [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 7841697) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID7841697
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H21NO7/c1-2-9-28-20(24)14-3-6-16(7-4-14)22-19(23)13-29-21(25)15-5-8-17-18(12-15)27-11-10-26-17/h3-8,12H,2,9-11,13H2,1H3,(H,22,23)
InChIKeySHHSOBCITXBUIG-UHFFFAOYSA-N
XLogP2.82
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 7705888
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580362
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491185
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 2082549
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7560559
[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580342
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2399479
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8938666
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2579980
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7695925
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417355
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8537921

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 7841697) is [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is SHHSOBCITXBUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7/c1-2-9-28-20(24)14-3-6-16(7-4-14)22-19(23)13-29-21(25)15-5-8-17-18(12-15)27-11-10-26-17/h3-8,12H,2,9-11,13H2,1H3,(H,22,23).
What are the key properties of [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 399.40 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 7841697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).