7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate

C20H28ClNO6 — CID 91725565

IUPAC7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate
SMILESCCCCCCOC(=O)CCCCCC(=O)OCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H28ClNO6/c1-2-3-4-8-13-27-19(23)9-6-5-7-10-20(24)28-15-16-14-17(21)11-12-18(16)22(25)26/h11-12,14H,2-10,13,15H2,1H3
InChIKeyNHVIKNUKPXHWRH-UHFFFAOYSA-N
MW413.90 g/mol
LogP5.37
Rot. Bonds14

About 7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate

7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate (PubChem CID 91725565) has the molecular formula C20H28ClNO6 and a molecular weight of 413.90 g/mol. Its IUPAC name is 7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate.

Molecular Properties

Compound Name7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate
PubChem CID91725565
Molecular FormulaC20H28ClNO6
Molecular Weight413.90 g/mol
Exact Mass413.16
IUPAC Name7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate
SMILESCCCCCCOC(=O)CCCCCC(=O)OCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H28ClNO6/c1-2-3-4-8-13-27-19(23)9-6-5-7-10-20(24)28-15-16-14-17(21)11-12-18(16)22(25)26/h11-12,14H,2-10,13,15H2,1H3
InChIKeyNHVIKNUKPXHWRH-UHFFFAOYSA-N
XLogP5.37
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.90
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

10-O-[(2,5-dichlorophenyl)methyl] 1-O-octyl decanedioate
CID 91728994
10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate
CID 91721353
5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate
CID 91708212
5-O-[(2,5-dichlorophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708376
hexyl 5-chloro-2-nitrobenzoate
CID 55258684
4-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-hexyl butanedioate
CID 91702628
1-O-heptyl 4-O-[(2-methyl-3,5-dinitrophenyl)methyl] butanedioate
CID 91731851
10-O-[(2,5-dichlorophenyl)methyl] 1-O-propyl decanedioate
CID 91729099
5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-tridecyl pentanedioate
CID 91708486
5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-dodecyl pentanedioate
CID 91708485
10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate
CID 91713092
4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate
CID 91720922

Frequently Asked Questions

What is the IUPAC name of 7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate?
The IUPAC name of 7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate (CID 91725565) is 7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate.
What is the SMILES notation for 7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate?
The canonical SMILES for 7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate is CCCCCCOC(=O)CCCCCC(=O)OCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate?
The InChIKey is NHVIKNUKPXHWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO6/c1-2-3-4-8-13-27-19(23)9-6-5-7-10-20(24)28-15-16-14-17(21)11-12-18(16)22(25)26/h11-12,14H,2-10,13,15H2,1H3.
What are the key properties of 7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate?
7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate has a molecular weight of 413.90 g/mol, XLogP of 5.37, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate is sourced from PubChem (CID 91725565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).