5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-dodecyl pentanedioate

C24H36ClNO6 — CID 91708485

IUPAC5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-dodecyl pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)OCc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C24H36ClNO6/c1-2-3-4-5-6-7-8-9-10-11-18-31-22(27)16-13-17-23(28)32-19-20-14-12-15-21(25)24(20)26(29)30/h12,14-15H,2-11,13,16-19H2,1H3
InChIKeyDAWGZUGSXWLIIC-UHFFFAOYSA-N
MW470.01 g/mol
LogP6.93
Rot. Bonds18

About 5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-dodecyl pentanedioate

5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-dodecyl pentanedioate (PubChem CID 91708485) has the molecular formula C24H36ClNO6 and a molecular weight of 470.01 g/mol. Its IUPAC name is 5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-dodecyl pentanedioate.

Molecular Properties

Compound Name5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-dodecyl pentanedioate
PubChem CID91708485
Molecular FormulaC24H36ClNO6
Molecular Weight470.01 g/mol
Exact Mass469.22
IUPAC Name5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-dodecyl pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)OCc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C24H36ClNO6/c1-2-3-4-5-6-7-8-9-10-11-18-31-22(27)16-13-17-23(28)32-19-20-14-12-15-21(25)24(20)26(29)30/h12,14-15H,2-11,13,16-19H2,1H3
InChIKeyDAWGZUGSXWLIIC-UHFFFAOYSA-N
XLogP6.93
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.01
LogP ≤ 56.93
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

5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-tridecyl pentanedioate
CID 91708486
1-O-dodecyl 5-O-[(3-methyl-2-nitrophenyl)methyl] pentanedioate
CID 91708194
1-O-hexyl 4-O-[(3-methyl-2-nitrophenyl)methyl] butanedioate
CID 91702598
10-O-[(2,3-dichlorophenyl)methyl] 1-O-pentyl decanedioate
CID 91728984
hexyl 3-chloro-2-nitrobenzoate
CID 113333624
7-O-[(5-chloro-2-nitrophenyl)methyl] 1-O-hexyl heptanedioate
CID 91725565
1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate
CID 91703338
4-O-[2-(2-nitrophenyl)ethyl] 1-O-nonyl butanedioate
CID 91720922
1-O-ethyl 10-O-[(3-methyl-2-nitrophenyl)methyl] decanedioate
CID 91720215
5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate
CID 91708468
5-O-[(2-fluoro-5-nitrophenyl)methyl] 1-O-undecyl pentanedioate
CID 91708212
5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate
CID 91707215

Frequently Asked Questions

What is the IUPAC name of 5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-dodecyl pentanedioate?
The IUPAC name of 5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-dodecyl pentanedioate (CID 91708485) is 5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-dodecyl pentanedioate.
What is the SMILES notation for 5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-dodecyl pentanedioate?
The canonical SMILES for 5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-dodecyl pentanedioate is CCCCCCCCCCCCOC(=O)CCCC(=O)OCc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-dodecyl pentanedioate?
The InChIKey is DAWGZUGSXWLIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClNO6/c1-2-3-4-5-6-7-8-9-10-11-18-31-22(27)16-13-17-23(28)32-19-20-14-12-15-21(25)24(20)26(29)30/h12,14-15H,2-11,13,16-19H2,1H3.
What are the key properties of 5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-dodecyl pentanedioate?
5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-dodecyl pentanedioate has a molecular weight of 470.01 g/mol, XLogP of 6.93, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-dodecyl pentanedioate is sourced from PubChem (CID 91708485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).