1-[9-(hydroxymethyl)-7-nitro-9H-fluoren-2-yl]hexadecan-1-one

C30H41NO4 — CID 175106925

IUPAC1-[9-(hydroxymethyl)-7-nitro-9H-fluoren-2-yl]hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)c1ccc2c(c1)C(CO)c1cc([N+](=O)[O-])ccc1-2
InChIInChI=1S/C30H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-30(33)23-16-18-25-26-19-17-24(31(34)35)21-28(26)29(22-32)27(25)20-23/h16-21,29,32H,2-15,22H2,1H3
InChIKeyQPUBOAGZKHBQIG-UHFFFAOYSA-N
MW479.66 g/mol
LogP8.36
Rot. Bonds17

About 1-[9-(hydroxymethyl)-7-nitro-9H-fluoren-2-yl]hexadecan-1-one

1-[9-(hydroxymethyl)-7-nitro-9H-fluoren-2-yl]hexadecan-1-one (PubChem CID 175106925) has the molecular formula C30H41NO4 and a molecular weight of 479.66 g/mol. Its IUPAC name is 1-[9-(hydroxymethyl)-7-nitro-9H-fluoren-2-yl]hexadecan-1-one.

Molecular Properties

Compound Name1-[9-(hydroxymethyl)-7-nitro-9H-fluoren-2-yl]hexadecan-1-one
PubChem CID175106925
Molecular FormulaC30H41NO4
Molecular Weight479.66 g/mol
Exact Mass479.30
IUPAC Name1-[9-(hydroxymethyl)-7-nitro-9H-fluoren-2-yl]hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)c1ccc2c(c1)C(CO)c1cc([N+](=O)[O-])ccc1-2
InChIInChI=1S/C30H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-30(33)23-16-18-25-26-19-17-24(31(34)35)21-28(26)29(22-32)27(25)20-23/h16-21,29,32H,2-15,22H2,1H3
InChIKeyQPUBOAGZKHBQIG-UHFFFAOYSA-N
XLogP8.36
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.66
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(3-nitrophenyl)hexan-1-one
CID 12026868
1-(4-methyl-3-nitrophenyl)dodecan-1-one
CID 45357994
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(4-nitrophenyl)octane-1,3-dione
CID 43321168
1-[3-(1-hydroxypropan-2-yl)-4-nitrophenyl]hexan-1-one
CID 67094885
4-nitro-N-octadecanoylbenzamide
CID 102032095
1-[(9Z)-9-(2-octadecanoylfluoren-9-ylidene)fluoren-2-yl]octadecan-1-one
CID 11251489
1-[(9Z)-9-(2-nonanoylfluoren-9-ylidene)fluoren-2-yl]nonan-1-one
CID 101025623
1-[(9E)-9-(2-nonanoylfluoren-9-ylidene)fluoren-2-yl]nonan-1-one
CID 15475042
(4-nitrophenyl)-phenylmethanone;tetradecanoic acid
CID 174904568
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499

Frequently Asked Questions

What is the IUPAC name of 1-[9-(hydroxymethyl)-7-nitro-9H-fluoren-2-yl]hexadecan-1-one?
The IUPAC name of 1-[9-(hydroxymethyl)-7-nitro-9H-fluoren-2-yl]hexadecan-1-one (CID 175106925) is 1-[9-(hydroxymethyl)-7-nitro-9H-fluoren-2-yl]hexadecan-1-one.
What is the SMILES notation for 1-[9-(hydroxymethyl)-7-nitro-9H-fluoren-2-yl]hexadecan-1-one?
The canonical SMILES for 1-[9-(hydroxymethyl)-7-nitro-9H-fluoren-2-yl]hexadecan-1-one is CCCCCCCCCCCCCCCC(=O)c1ccc2c(c1)C(CO)c1cc([N+](=O)[O-])ccc1-2.
What is the InChIKey of 1-[9-(hydroxymethyl)-7-nitro-9H-fluoren-2-yl]hexadecan-1-one?
The InChIKey is QPUBOAGZKHBQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-30(33)23-16-18-25-26-19-17-24(31(34)35)21-28(26)29(22-32)27(25)20-23/h16-21,29,32H,2-15,22H2,1H3.
What are the key properties of 1-[9-(hydroxymethyl)-7-nitro-9H-fluoren-2-yl]hexadecan-1-one?
1-[9-(hydroxymethyl)-7-nitro-9H-fluoren-2-yl]hexadecan-1-one has a molecular weight of 479.66 g/mol, XLogP of 8.36, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(hydroxymethyl)-7-nitro-9H-fluoren-2-yl]hexadecan-1-one is sourced from PubChem (CID 175106925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).