acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[3-(acetyloxymethoxy)-6-oxoxanthen-9-yl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]anilino]acetate

C50H50N2O23 — CID 54575324

IUPACacetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[3-(acetyloxymethoxy)-6-oxoxanthen-9-yl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]anilino]acetate
SMILESCC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1cc(-c2c3ccc(=O)cc-3oc3cc(OCOC(C)=O)ccc23)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O
InChIInChI=1S/C50H50N2O23/c1-30(53)65-25-70-37-12-14-39-44(20-37)75-43-19-36(58)11-13-38(43)50(39)35-10-15-41(52(23-48(61)73-28-68-33(4)56)24-49(62)74-29-69-34(5)57)45(18-35)64-17-16-63-42-9-7-6-8-40(42)51(21-46(59)71-26-66-31(2)54)22-47(60)72-27-67-32(3)55/h6-15,18-20H,16-17,21-29H2,1-5H3
InChIKeyBKYHTWFRZPRHNM-UHFFFAOYSA-N
MW1046.94 g/mol
LogP3.79
Rot. Bonds27

About acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[3-(acetyloxymethoxy)-6-oxoxanthen-9-yl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]anilino]acetate

acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[3-(acetyloxymethoxy)-6-oxoxanthen-9-yl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]anilino]acetate (PubChem CID 54575324) has the molecular formula C50H50N2O23 and a molecular weight of 1046.94 g/mol. Its IUPAC name is acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[3-(acetyloxymethoxy)-6-oxoxanthen-9-yl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]anilino]acetate.

Molecular Properties

Compound Nameacetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[3-(acetyloxymethoxy)-6-oxoxanthen-9-yl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]anilino]acetate
PubChem CID54575324
Molecular FormulaC50H50N2O23
Molecular Weight1046.94 g/mol
Exact Mass1046.28
IUPAC Nameacetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[3-(acetyloxymethoxy)-6-oxoxanthen-9-yl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]anilino]acetate
SMILESCC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1cc(-c2c3ccc(=O)cc-3oc3cc(OCOC(C)=O)ccc23)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O
InChIInChI=1S/C50H50N2O23/c1-30(53)65-25-70-37-12-14-39-44(20-37)75-43-19-36(58)11-13-38(43)50(39)35-10-15-41(52(23-48(61)73-28-68-33(4)56)24-49(62)74-29-69-34(5)57)45(18-35)64-17-16-63-42-9-7-6-8-40(42)51(21-46(59)71-26-66-31(2)54)22-47(60)72-27-67-32(3)55/h6-15,18-20H,16-17,21-29H2,1-5H3
InChIKeyBKYHTWFRZPRHNM-UHFFFAOYSA-N
XLogP3.79
TPSA301.08 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds27
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.94
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[3-(acetyloxymethoxy)-6-oxoxanthen-9-yl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]anilino]acetate?
The IUPAC name of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[3-(acetyloxymethoxy)-6-oxoxanthen-9-yl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]anilino]acetate (CID 54575324) is acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[3-(acetyloxymethoxy)-6-oxoxanthen-9-yl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]anilino]acetate.
What is the SMILES notation for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[3-(acetyloxymethoxy)-6-oxoxanthen-9-yl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]anilino]acetate?
The canonical SMILES for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[3-(acetyloxymethoxy)-6-oxoxanthen-9-yl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]anilino]acetate is CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1cc(-c2c3ccc(=O)cc-3oc3cc(OCOC(C)=O)ccc23)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O.
What is the InChIKey of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[3-(acetyloxymethoxy)-6-oxoxanthen-9-yl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]anilino]acetate?
The InChIKey is BKYHTWFRZPRHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50N2O23/c1-30(53)65-25-70-37-12-14-39-44(20-37)75-43-19-36(58)11-13-38(43)50(39)35-10-15-41(52(23-48(61)73-28-68-33(4)56)24-49(62)74-29-69-34(5)57)45(18-35)64-17-16-63-42-9-7-6-8-40(42)51(21-46(59)71-26-66-31(2)54)22-47(60)72-27-67-32(3)55/h6-15,18-20H,16-17,21-29H2,1-5H3.
What are the key properties of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[3-(acetyloxymethoxy)-6-oxoxanthen-9-yl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]anilino]acetate?
acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[3-(acetyloxymethoxy)-6-oxoxanthen-9-yl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]anilino]acetate has a molecular weight of 1046.94 g/mol, XLogP of 3.79, 27 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[3-(acetyloxymethoxy)-6-oxoxanthen-9-yl]-2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]phenoxy]ethoxy]anilino]acetate is sourced from PubChem (CID 54575324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).