2-(2-nitrophenoxy)-N-[8-[2-(2-nitrophenoxy)propanoylamino]octyl]propanamide

C26H34N4O8 — CID 17233381

IUPAC2-(2-nitrophenoxy)-N-[8-[2-(2-nitrophenoxy)propanoylamino]octyl]propanamide
SMILESCC(Oc1ccccc1[N+](=O)[O-])C(=O)NCCCCCCCCNC(=O)C(C)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H34N4O8/c1-19(37-23-15-9-7-13-21(23)29(33)34)25(31)27-17-11-5-3-4-6-12-18-28-26(32)20(2)38-24-16-10-8-14-22(24)30(35)36/h7-10,13-16,19-20H,3-6,11-12,17-18H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyFKBLDXMHSAWVEV-UHFFFAOYSA-N
MW530.58 g/mol
LogP4.31
Rot. Bonds17

About 2-(2-nitrophenoxy)-N-[8-[2-(2-nitrophenoxy)propanoylamino]octyl]propanamide

2-(2-nitrophenoxy)-N-[8-[2-(2-nitrophenoxy)propanoylamino]octyl]propanamide (PubChem CID 17233381) has the molecular formula C26H34N4O8 and a molecular weight of 530.58 g/mol. Its IUPAC name is 2-(2-nitrophenoxy)-N-[8-[2-(2-nitrophenoxy)propanoylamino]octyl]propanamide.

Molecular Properties

Compound Name2-(2-nitrophenoxy)-N-[8-[2-(2-nitrophenoxy)propanoylamino]octyl]propanamide
PubChem CID17233381
Molecular FormulaC26H34N4O8
Molecular Weight530.58 g/mol
Exact Mass530.24
IUPAC Name2-(2-nitrophenoxy)-N-[8-[2-(2-nitrophenoxy)propanoylamino]octyl]propanamide
SMILESCC(Oc1ccccc1[N+](=O)[O-])C(=O)NCCCCCCCCNC(=O)C(C)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H34N4O8/c1-19(37-23-15-9-7-13-21(23)29(33)34)25(31)27-17-11-5-3-4-6-12-18-28-26(32)20(2)38-24-16-10-8-14-22(24)30(35)36/h7-10,13-16,19-20H,3-6,11-12,17-18H2,1-2H3,(H,27,31)(H,28,32)
InChIKeyFKBLDXMHSAWVEV-UHFFFAOYSA-N
XLogP4.31
TPSA162.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-[2-(2-nitrophenoxy)propanoylamino]ethyl nitrate
CID 15839962
(2R)-2-(2-nitrophenoxy)-N-prop-2-enylpropanamide
CID 9205576
N-(furan-2-ylmethyl)-2-(2-nitrophenoxy)propanamide
CID 4943832
N-(4-acetamidophenyl)-2-(2-nitrophenoxy)propanamide
CID 4810380
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
(2R)-2-(2-nitrophenoxy)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7503731
(2R)-N-(4-methylphenyl)-2-(2-nitrophenoxy)propanamide
CID 7503574
2-nitro-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide
CID 4944143
(2R)-N-(4-fluorophenyl)-2-(2-nitrophenoxy)propanamide
CID 7503743
(2R)-N-(3,4-dimethylphenyl)-2-(2-nitrophenoxy)propanamide
CID 9205295
N-(4-chlorophenyl)-2-(2-nitrophenoxy)propanamide
CID 4943658
(2R)-N-(4-iodophenyl)-2-(2-nitrophenoxy)propanamide
CID 9205324

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenoxy)-N-[8-[2-(2-nitrophenoxy)propanoylamino]octyl]propanamide?
The IUPAC name of 2-(2-nitrophenoxy)-N-[8-[2-(2-nitrophenoxy)propanoylamino]octyl]propanamide (CID 17233381) is 2-(2-nitrophenoxy)-N-[8-[2-(2-nitrophenoxy)propanoylamino]octyl]propanamide.
What is the SMILES notation for 2-(2-nitrophenoxy)-N-[8-[2-(2-nitrophenoxy)propanoylamino]octyl]propanamide?
The canonical SMILES for 2-(2-nitrophenoxy)-N-[8-[2-(2-nitrophenoxy)propanoylamino]octyl]propanamide is CC(Oc1ccccc1[N+](=O)[O-])C(=O)NCCCCCCCCNC(=O)C(C)Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrophenoxy)-N-[8-[2-(2-nitrophenoxy)propanoylamino]octyl]propanamide?
The InChIKey is FKBLDXMHSAWVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O8/c1-19(37-23-15-9-7-13-21(23)29(33)34)25(31)27-17-11-5-3-4-6-12-18-28-26(32)20(2)38-24-16-10-8-14-22(24)30(35)36/h7-10,13-16,19-20H,3-6,11-12,17-18H2,1-2H3,(H,27,31)(H,28,32).
What are the key properties of 2-(2-nitrophenoxy)-N-[8-[2-(2-nitrophenoxy)propanoylamino]octyl]propanamide?
2-(2-nitrophenoxy)-N-[8-[2-(2-nitrophenoxy)propanoylamino]octyl]propanamide has a molecular weight of 530.58 g/mol, XLogP of 4.31, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenoxy)-N-[8-[2-(2-nitrophenoxy)propanoylamino]octyl]propanamide is sourced from PubChem (CID 17233381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).