[4-[2-[[2-[3-(nitrooxymethyl)phenyl]acetyl]amino]propyl]-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl] 2-[3-(nitrooxymethyl)phenyl]acetate

C36H34N4O14 — CID 143521860

IUPAC[4-[2-[[2-[3-(nitrooxymethyl)phenyl]acetyl]amino]propyl]-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl] 2-[3-(nitrooxymethyl)phenyl]acetate
SMILESCC(Cc1ccc(OC(=O)Cc2cccc(CO[N+](=O)[O-])c2)c(OC(=O)Cc2cccc(CO[N+](=O)[O-])c2)c1)NC(=O)Cc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C36H34N4O14/c1-24(37-34(41)18-25-5-2-8-29(14-25)21-50-38(44)45)13-28-11-12-32(53-35(42)19-26-6-3-9-30(15-26)22-51-39(46)47)33(17-28)54-36(43)20-27-7-4-10-31(16-27)23-52-40(48)49/h2-12,14-17,24H,13,18-23H2,1H3,(H,37,41)
InChIKeyBWGVQCHZHDTCNE-UHFFFAOYSA-N
MW746.68 g/mol
LogP4.40
Rot. Bonds20

About [4-[2-[[2-[3-(nitrooxymethyl)phenyl]acetyl]amino]propyl]-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl] 2-[3-(nitrooxymethyl)phenyl]acetate

[4-[2-[[2-[3-(nitrooxymethyl)phenyl]acetyl]amino]propyl]-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl] 2-[3-(nitrooxymethyl)phenyl]acetate (PubChem CID 143521860) has the molecular formula C36H34N4O14 and a molecular weight of 746.68 g/mol. Its IUPAC name is [4-[2-[[2-[3-(nitrooxymethyl)phenyl]acetyl]amino]propyl]-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl] 2-[3-(nitrooxymethyl)phenyl]acetate.

Molecular Properties

Compound Name[4-[2-[[2-[3-(nitrooxymethyl)phenyl]acetyl]amino]propyl]-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl] 2-[3-(nitrooxymethyl)phenyl]acetate
PubChem CID143521860
Molecular FormulaC36H34N4O14
Molecular Weight746.68 g/mol
Exact Mass746.21
IUPAC Name[4-[2-[[2-[3-(nitrooxymethyl)phenyl]acetyl]amino]propyl]-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl] 2-[3-(nitrooxymethyl)phenyl]acetate
SMILESCC(Cc1ccc(OC(=O)Cc2cccc(CO[N+](=O)[O-])c2)c(OC(=O)Cc2cccc(CO[N+](=O)[O-])c2)c1)NC(=O)Cc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C36H34N4O14/c1-24(37-34(41)18-25-5-2-8-29(14-25)21-50-38(44)45)13-28-11-12-32(53-35(42)19-26-6-3-9-30(15-26)22-51-39(46)47)33(17-28)54-36(43)20-27-7-4-10-31(16-27)23-52-40(48)49/h2-12,14-17,24H,13,18-23H2,1H3,(H,37,41)
InChIKeyBWGVQCHZHDTCNE-UHFFFAOYSA-N
XLogP4.40
TPSA238.81 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.68
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxy-3-(3-oxoprop-1-enyl)phenyl] 2-[3-(nitrooxymethyl)phenyl]acetate
CID 89241621
2-[5-acetyloxy-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl]ethenesulfonic acid
CID 89241479
N-[1-[3-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]propan-2-yl]butanamide
CID 156571825
(3-ethenyl-4-hydroxyphenyl) 2-[3-(nitrooxymethyl)phenyl]acetate
CID 145476903
N-[(2S)-1-hydroxypropan-2-yl]-2-(3-nitrophenyl)acetamide
CID 103820765
(4-hydroxyphenyl) 2-[3-(2-nitrooxyethyl)phenyl]acetate
CID 59407386
(3,4-dimethoxyphenyl)methyl nitrate;methoxymethane
CID 174862254
2-[2-[4-(nitrooxymethyl)phenyl]acetyl]oxybenzoic acid
CID 16747516
[3-(nitrooxymethyl)phenyl] 2-[[(Z)-oct-5-enoyl]amino]propanoate
CID 143381328
[5-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]-5-oxopentyl] nitrate
CID 168971123
[4-(acetamidomethyl)-2-(2-phenylacetyl)oxyphenyl] 2-phenylacetate
CID 70624698
[3-(nitrooxymethyl)phenyl]methyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate
CID 118726958

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-[3-(nitrooxymethyl)phenyl]acetyl]amino]propyl]-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl] 2-[3-(nitrooxymethyl)phenyl]acetate?
The IUPAC name of [4-[2-[[2-[3-(nitrooxymethyl)phenyl]acetyl]amino]propyl]-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl] 2-[3-(nitrooxymethyl)phenyl]acetate (CID 143521860) is [4-[2-[[2-[3-(nitrooxymethyl)phenyl]acetyl]amino]propyl]-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl] 2-[3-(nitrooxymethyl)phenyl]acetate.
What is the SMILES notation for [4-[2-[[2-[3-(nitrooxymethyl)phenyl]acetyl]amino]propyl]-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl] 2-[3-(nitrooxymethyl)phenyl]acetate?
The canonical SMILES for [4-[2-[[2-[3-(nitrooxymethyl)phenyl]acetyl]amino]propyl]-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl] 2-[3-(nitrooxymethyl)phenyl]acetate is CC(Cc1ccc(OC(=O)Cc2cccc(CO[N+](=O)[O-])c2)c(OC(=O)Cc2cccc(CO[N+](=O)[O-])c2)c1)NC(=O)Cc1cccc(CO[N+](=O)[O-])c1.
What is the InChIKey of [4-[2-[[2-[3-(nitrooxymethyl)phenyl]acetyl]amino]propyl]-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl] 2-[3-(nitrooxymethyl)phenyl]acetate?
The InChIKey is BWGVQCHZHDTCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O14/c1-24(37-34(41)18-25-5-2-8-29(14-25)21-50-38(44)45)13-28-11-12-32(53-35(42)19-26-6-3-9-30(15-26)22-51-39(46)47)33(17-28)54-36(43)20-27-7-4-10-31(16-27)23-52-40(48)49/h2-12,14-17,24H,13,18-23H2,1H3,(H,37,41).
What are the key properties of [4-[2-[[2-[3-(nitrooxymethyl)phenyl]acetyl]amino]propyl]-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl] 2-[3-(nitrooxymethyl)phenyl]acetate?
[4-[2-[[2-[3-(nitrooxymethyl)phenyl]acetyl]amino]propyl]-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl] 2-[3-(nitrooxymethyl)phenyl]acetate has a molecular weight of 746.68 g/mol, XLogP of 4.40, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[2-[3-(nitrooxymethyl)phenyl]acetyl]amino]propyl]-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl] 2-[3-(nitrooxymethyl)phenyl]acetate is sourced from PubChem (CID 143521860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).