(4-nitrophenyl)-phenylmethanone;tetradecanoic acid

C27H37NO5 — CID 174904568

IUPAC(4-nitrophenyl)-phenylmethanone;tetradecanoic acid
SMILESCCCCCCCCCCCCCC(=O)O.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H28O2.C13H9NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h2-13H2,1H3,(H,15,16);1-9H
InChIKeyQGVTVEPWGDXNMJ-UHFFFAOYSA-N
MW455.60 g/mol
LogP7.60
Rot. Bonds15

About (4-nitrophenyl)-phenylmethanone;tetradecanoic acid

(4-nitrophenyl)-phenylmethanone;tetradecanoic acid (PubChem CID 174904568) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is (4-nitrophenyl)-phenylmethanone;tetradecanoic acid.

Molecular Properties

Compound Name(4-nitrophenyl)-phenylmethanone;tetradecanoic acid
PubChem CID174904568
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Name(4-nitrophenyl)-phenylmethanone;tetradecanoic acid
SMILESCCCCCCCCCCCCCC(=O)O.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H28O2.C13H9NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h2-13H2,1H3,(H,15,16);1-9H
InChIKeyQGVTVEPWGDXNMJ-UHFFFAOYSA-N
XLogP7.60
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 57.60
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

hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate
CID 68584643
dodecanoic acid;nitrobenzene;zinc
CID 174895076
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
(4-nitrophenyl)-phenylmethanone;propyl carbamate
CID 174494585
(4-nitrophenyl)-phenylmethanone;plutonium;propyl carbonate
CID 160736734
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
4-nitro-N-octadecanoylbenzamide
CID 102032095
1-(4-nitrophenyl)octane-1,3-dione
CID 43321168

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-phenylmethanone;tetradecanoic acid?
The IUPAC name of (4-nitrophenyl)-phenylmethanone;tetradecanoic acid (CID 174904568) is (4-nitrophenyl)-phenylmethanone;tetradecanoic acid.
What is the SMILES notation for (4-nitrophenyl)-phenylmethanone;tetradecanoic acid?
The canonical SMILES for (4-nitrophenyl)-phenylmethanone;tetradecanoic acid is CCCCCCCCCCCCCC(=O)O.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)-phenylmethanone;tetradecanoic acid?
The InChIKey is QGVTVEPWGDXNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2.C13H9NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h2-13H2,1H3,(H,15,16);1-9H.
What are the key properties of (4-nitrophenyl)-phenylmethanone;tetradecanoic acid?
(4-nitrophenyl)-phenylmethanone;tetradecanoic acid has a molecular weight of 455.60 g/mol, XLogP of 7.60, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-phenylmethanone;tetradecanoic acid is sourced from PubChem (CID 174904568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).