1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate

C17H22FNO6 — CID 91712671

IUPAC1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate
SMILESCCCCOC(=O)CCCCCC(=O)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H22FNO6/c1-2-3-11-24-16(20)7-5-4-6-8-17(21)25-15-12-13(18)9-10-14(15)19(22)23/h9-10,12H,2-8,11H2,1H3
InChIKeyXEXFWXWAFAIGBZ-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.93
Rot. Bonds11

About 1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate

1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate (PubChem CID 91712671) has the molecular formula C17H22FNO6 and a molecular weight of 355.36 g/mol. Its IUPAC name is 1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate.

Molecular Properties

Compound Name1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate
PubChem CID91712671
Molecular FormulaC17H22FNO6
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Name1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate
SMILESCCCCOC(=O)CCCCCC(=O)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H22FNO6/c1-2-3-11-24-16(20)7-5-4-6-8-17(21)25-15-12-13(18)9-10-14(15)19(22)23/h9-10,12H,2-8,11H2,1H3
InChIKeyXEXFWXWAFAIGBZ-UHFFFAOYSA-N
XLogP3.93
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.93
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-O-(2-bromo-4-fluorophenyl) 1-O-butyl decanedioate
CID 91737783
(2-nitrophenyl) hexadecanoate
CID 4072416
(5-fluoro-2-nitrophenyl) 2-methylpentanoate
CID 75981586
(4-fluoro-2-nonanoyloxyphenyl) nonanoate
CID 142724563
ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
bis(4-fluoro-2-nitrophenyl) pentanedioate
CID 4080106
(4-fluoro-2-heptanoyloxyphenyl)methyl heptanoate
CID 172679665
6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
CID 91713613
10-O-[(4-fluoro-3-nitrophenyl)methyl] 1-O-hexyl decanedioate
CID 91721353
1-O-butyl 5-O-(2-fluorophenyl) pentanedioate
CID 91709020
2-(5-fluoro-2-nitrophenoxy)hexanoic acid
CID 113373448
4-(5-fluoro-2-nitrophenoxy)butanehydrazide
CID 55212419

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate?
The IUPAC name of 1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate (CID 91712671) is 1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate.
What is the SMILES notation for 1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate?
The canonical SMILES for 1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate is CCCCOC(=O)CCCCCC(=O)Oc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate?
The InChIKey is XEXFWXWAFAIGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO6/c1-2-3-11-24-16(20)7-5-4-6-8-17(21)25-15-12-13(18)9-10-14(15)19(22)23/h9-10,12H,2-8,11H2,1H3.
What are the key properties of 1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate?
1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate has a molecular weight of 355.36 g/mol, XLogP of 3.93, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate is sourced from PubChem (CID 91712671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).