acetyloxymethyl 2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2-[2-[bis(acetyloxymethyl)amino]-5-chlorophenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylate

C39H40ClN3O20 — CID 102005776

IUPACacetyloxymethyl 2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2-[2-[bis(acetyloxymethyl)amino]-5-chlorophenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylate
SMILESCC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1cc2oc(-c3ncc(C(=O)OCOC(C)=O)o3)cc2cc1OCCOc1cc(Cl)ccc1N(COC(C)=O)COC(C)=O
InChIInChI=1S/C39H40ClN3O20/c1-22(44)54-17-43(18-55-23(2)45)29-7-6-28(40)12-33(29)53-9-8-52-32-10-27-11-34(38-41-14-35(63-38)39(51)61-21-58-26(5)48)62-31(27)13-30(32)42(15-36(49)59-19-56-24(3)46)16-37(50)60-20-57-25(4)47/h6-7,10-14H,8-9,15-21H2,1-5H3
InChIKeyVRZONCFUKPVYRP-UHFFFAOYSA-N
MW906.20 g/mol
LogP3.66
Rot. Bonds23

About acetyloxymethyl 2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2-[2-[bis(acetyloxymethyl)amino]-5-chlorophenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylate

acetyloxymethyl 2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2-[2-[bis(acetyloxymethyl)amino]-5-chlorophenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylate (PubChem CID 102005776) has the molecular formula C39H40ClN3O20 and a molecular weight of 906.20 g/mol. Its IUPAC name is acetyloxymethyl 2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2-[2-[bis(acetyloxymethyl)amino]-5-chlorophenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameacetyloxymethyl 2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2-[2-[bis(acetyloxymethyl)amino]-5-chlorophenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylate
PubChem CID102005776
Molecular FormulaC39H40ClN3O20
Molecular Weight906.20 g/mol
Exact Mass905.19
IUPAC Nameacetyloxymethyl 2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2-[2-[bis(acetyloxymethyl)amino]-5-chlorophenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylate
SMILESCC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1cc2oc(-c3ncc(C(=O)OCOC(C)=O)o3)cc2cc1OCCOc1cc(Cl)ccc1N(COC(C)=O)COC(C)=O
InChIInChI=1S/C39H40ClN3O20/c1-22(44)54-17-43(18-55-23(2)45)29-7-6-28(40)12-33(29)53-9-8-52-32-10-27-11-34(38-41-14-35(63-38)39(51)61-21-58-26(5)48)62-31(27)13-30(32)42(15-36(49)59-19-56-24(3)46)16-37(50)60-20-57-25(4)47/h6-7,10-14H,8-9,15-21H2,1-5H3
InChIKeyVRZONCFUKPVYRP-UHFFFAOYSA-N
XLogP3.66
TPSA274.51 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.20
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]-1-benzofuran-2-yl]acetyl]oxymethyl 1,3-oxazole-5-carboxylate
CID 57052983
acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-[(E)-(2-hydroxy-5-oxoimidazolidin-4-ylidene)methyl]-1-benzofuran-5-yl]oxy]ethoxy]-4-methylanilino]acetate
CID 57345391
acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-[(E)-[1,3-bis(acetyloxymethoxy)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-1-benzofuran-5-yl]oxy]ethoxy]-4-methylanilino]acetate
CID 102587937
acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[7-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-2-oxo-3-[5-[(2,2,2-trifluoroacetyl)amino]-1,3,4-thiadiazol-2-yl]chromen-6-yl]oxyethoxy]-4-methylanilino]acetate
CID 25144558
acetyloxymethyl 2-[2-[2-[4-(acetyloxymethoxy)-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-formylphenoxy]ethoxy]-N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-methylanilino]acetate;ethane
CID 143703636
acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2,7-dichloro-3-oxo-6-(2-oxopropoxy)xanthen-9-yl]phenoxy]ethoxy]-4-methylanilino]acetate
CID 118057552
acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)phenoxy]ethoxy]-4-methylanilino]acetate
CID 10153866
2-[2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-4-(2-oxoethyl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid
CID 125154518
[9-[4-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-3-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]phenyl]-6-(dimethylamino)-9a,10a-dihydroxanthen-3-ylidene]-dimethylazanium chloride
CID 10148323
ethyl 2-[N-(2-ethoxy-2-oxoethyl)-2-methyl-5-(5-methyl-1,3-oxazol-2-yl)anilino]acetate
CID 66880488
(7-chloro-2-oxochromen-3-yl) acetate
CID 118378743
ethyl 6-fluoro-5-methoxy-1-benzofuran-2-carboxylate
CID 134180527

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2-[2-[bis(acetyloxymethyl)amino]-5-chlorophenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylate?
The IUPAC name of acetyloxymethyl 2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2-[2-[bis(acetyloxymethyl)amino]-5-chlorophenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylate (CID 102005776) is acetyloxymethyl 2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2-[2-[bis(acetyloxymethyl)amino]-5-chlorophenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylate.
What is the SMILES notation for acetyloxymethyl 2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2-[2-[bis(acetyloxymethyl)amino]-5-chlorophenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylate?
The canonical SMILES for acetyloxymethyl 2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2-[2-[bis(acetyloxymethyl)amino]-5-chlorophenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylate is CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1cc2oc(-c3ncc(C(=O)OCOC(C)=O)o3)cc2cc1OCCOc1cc(Cl)ccc1N(COC(C)=O)COC(C)=O.
What is the InChIKey of acetyloxymethyl 2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2-[2-[bis(acetyloxymethyl)amino]-5-chlorophenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylate?
The InChIKey is VRZONCFUKPVYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40ClN3O20/c1-22(44)54-17-43(18-55-23(2)45)29-7-6-28(40)12-33(29)53-9-8-52-32-10-27-11-34(38-41-14-35(63-38)39(51)61-21-58-26(5)48)62-31(27)13-30(32)42(15-36(49)59-19-56-24(3)46)16-37(50)60-20-57-25(4)47/h6-7,10-14H,8-9,15-21H2,1-5H3.
What are the key properties of acetyloxymethyl 2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2-[2-[bis(acetyloxymethyl)amino]-5-chlorophenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylate?
acetyloxymethyl 2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2-[2-[bis(acetyloxymethyl)amino]-5-chlorophenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylate has a molecular weight of 906.20 g/mol, XLogP of 3.66, 23 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2-[6-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-5-[2-[2-[bis(acetyloxymethyl)amino]-5-chlorophenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 102005776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).