[1-acetyl-6-acetyloxy-3-(2-chlorophenyl)-5-undecyl-4,1,2-benzoxadiazin-7-yl] acetate

C30H37ClN2O6 — CID 44518254

IUPAC[1-acetyl-6-acetyloxy-3-(2-chlorophenyl)-5-undecyl-4,1,2-benzoxadiazin-7-yl] acetate
SMILESCCCCCCCCCCCc1c(OC(C)=O)c(OC(C)=O)cc2c1OC(c1ccccc1Cl)=NN2C(C)=O
InChIInChI=1S/C30H37ClN2O6/c1-5-6-7-8-9-10-11-12-13-17-24-28-26(19-27(37-21(3)35)29(24)38-22(4)36)33(20(2)34)32-30(39-28)23-16-14-15-18-25(23)31/h14-16,18-19H,5-13,17H2,1-4H3
InChIKeyHWKIHCSRGUQIIT-UHFFFAOYSA-N
MW557.09 g/mol
LogP7.37
Rot. Bonds13

About [1-acetyl-6-acetyloxy-3-(2-chlorophenyl)-5-undecyl-4,1,2-benzoxadiazin-7-yl] acetate

[1-acetyl-6-acetyloxy-3-(2-chlorophenyl)-5-undecyl-4,1,2-benzoxadiazin-7-yl] acetate (PubChem CID 44518254) has the molecular formula C30H37ClN2O6 and a molecular weight of 557.09 g/mol. Its IUPAC name is [1-acetyl-6-acetyloxy-3-(2-chlorophenyl)-5-undecyl-4,1,2-benzoxadiazin-7-yl] acetate.

Molecular Properties

Compound Name[1-acetyl-6-acetyloxy-3-(2-chlorophenyl)-5-undecyl-4,1,2-benzoxadiazin-7-yl] acetate
PubChem CID44518254
Molecular FormulaC30H37ClN2O6
Molecular Weight557.09 g/mol
Exact Mass556.23
IUPAC Name[1-acetyl-6-acetyloxy-3-(2-chlorophenyl)-5-undecyl-4,1,2-benzoxadiazin-7-yl] acetate
SMILESCCCCCCCCCCCc1c(OC(C)=O)c(OC(C)=O)cc2c1OC(c1ccccc1Cl)=NN2C(C)=O
InChIInChI=1S/C30H37ClN2O6/c1-5-6-7-8-9-10-11-12-13-17-24-28-26(19-27(37-21(3)35)29(24)38-22(4)36)33(20(2)34)32-30(39-28)23-16-14-15-18-25(23)31/h14-16,18-19H,5-13,17H2,1-4H3
InChIKeyHWKIHCSRGUQIIT-UHFFFAOYSA-N
XLogP7.37
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.09
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-acetyloxy-3-dodecylphenyl) acetate
CID 140675695
(8-chloro-3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate
CID 21325243
[2-(7-propylpyrrolo[2,3-d]pyrimidin-4-yl)phenyl] acetate
CID 156771354
(3-hydroxy-2-pentylphenyl) acetate
CID 69325371
[2-(2-butylphenyl)phenyl] acetate
CID 68813742
[3-(2-chlorophenyl)-5-propyl-1,2-oxazol-4-yl] N-octadecylcarbamate
CID 67871637
[4-[(6R)-7-acetyl-3-butylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2-chlorophenyl] acetate
CID 26366450
(4-acetyloxy-3-heptylphenyl) acetate
CID 15642754
dodecylbenzene;(2-ethylphenyl) acetate
CID 19987880
(2-chlorophenyl) (4-nonylphenyl) carbonate
CID 22994736
(4-hexoxy-3-methoxynaphthalen-1-yl) acetate
CID 19873098
(7-hexoxynaphthalen-1-yl) acetate
CID 150519564

Frequently Asked Questions

What is the IUPAC name of [1-acetyl-6-acetyloxy-3-(2-chlorophenyl)-5-undecyl-4,1,2-benzoxadiazin-7-yl] acetate?
The IUPAC name of [1-acetyl-6-acetyloxy-3-(2-chlorophenyl)-5-undecyl-4,1,2-benzoxadiazin-7-yl] acetate (CID 44518254) is [1-acetyl-6-acetyloxy-3-(2-chlorophenyl)-5-undecyl-4,1,2-benzoxadiazin-7-yl] acetate.
What is the SMILES notation for [1-acetyl-6-acetyloxy-3-(2-chlorophenyl)-5-undecyl-4,1,2-benzoxadiazin-7-yl] acetate?
The canonical SMILES for [1-acetyl-6-acetyloxy-3-(2-chlorophenyl)-5-undecyl-4,1,2-benzoxadiazin-7-yl] acetate is CCCCCCCCCCCc1c(OC(C)=O)c(OC(C)=O)cc2c1OC(c1ccccc1Cl)=NN2C(C)=O.
What is the InChIKey of [1-acetyl-6-acetyloxy-3-(2-chlorophenyl)-5-undecyl-4,1,2-benzoxadiazin-7-yl] acetate?
The InChIKey is HWKIHCSRGUQIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN2O6/c1-5-6-7-8-9-10-11-12-13-17-24-28-26(19-27(37-21(3)35)29(24)38-22(4)36)33(20(2)34)32-30(39-28)23-16-14-15-18-25(23)31/h14-16,18-19H,5-13,17H2,1-4H3.
What are the key properties of [1-acetyl-6-acetyloxy-3-(2-chlorophenyl)-5-undecyl-4,1,2-benzoxadiazin-7-yl] acetate?
[1-acetyl-6-acetyloxy-3-(2-chlorophenyl)-5-undecyl-4,1,2-benzoxadiazin-7-yl] acetate has a molecular weight of 557.09 g/mol, XLogP of 7.37, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyl-6-acetyloxy-3-(2-chlorophenyl)-5-undecyl-4,1,2-benzoxadiazin-7-yl] acetate is sourced from PubChem (CID 44518254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).