2-(2-nitrophenoxy)-1-[4-[2-(2-nitrophenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one

C23H26N4O8 — CID 4981274

IUPAC2-(2-nitrophenoxy)-1-[4-[2-(2-nitrophenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCC(Oc1ccccc1[N+](=O)[O-])C(=O)N1CCCN(C(=O)C(C)Oc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H26N4O8/c1-16(34-20-10-5-3-8-18(20)26(30)31)22(28)24-12-7-13-25(15-14-24)23(29)17(2)35-21-11-6-4-9-19(21)27(32)33/h3-6,8-11,16-17H,7,12-15H2,1-2H3
InChIKeyTUSNOLWKZHJBJF-UHFFFAOYSA-N
MW486.48 g/mol
LogP2.80
Rot. Bonds8

About 2-(2-nitrophenoxy)-1-[4-[2-(2-nitrophenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one

2-(2-nitrophenoxy)-1-[4-[2-(2-nitrophenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 4981274) has the molecular formula C23H26N4O8 and a molecular weight of 486.48 g/mol. Its IUPAC name is 2-(2-nitrophenoxy)-1-[4-[2-(2-nitrophenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2-nitrophenoxy)-1-[4-[2-(2-nitrophenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID4981274
Molecular FormulaC23H26N4O8
Molecular Weight486.48 g/mol
Exact Mass486.18
IUPAC Name2-(2-nitrophenoxy)-1-[4-[2-(2-nitrophenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCC(Oc1ccccc1[N+](=O)[O-])C(=O)N1CCCN(C(=O)C(C)Oc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H26N4O8/c1-16(34-20-10-5-3-8-18(20)26(30)31)22(28)24-12-7-13-25(15-14-24)23(29)17(2)35-21-11-6-4-9-19(21)27(32)33/h3-6,8-11,16-17H,7,12-15H2,1-2H3
InChIKeyTUSNOLWKZHJBJF-UHFFFAOYSA-N
XLogP2.80
TPSA145.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-nitrophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 4943757
3-[4-[2-(2-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile
CID 54788123
2-(2-methoxyphenoxy)-1-[4-[2-(2-methoxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981257
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
(2S)-2-(2-nitrophenoxy)-2-phenyl-1-piperidin-1-ylethanone
CID 7697246
2-[4-(aminomethyl)-2-nitrophenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 43137723
2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 94069833
(2S)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 7917264
(2R)-2-(2-bromophenoxy)-1-piperidin-1-ylpropan-1-one
CID 28825799
2-[2-[(1S)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylpropan-1-one
CID 78931197
1-(azepan-1-yl)-2-[2-[(1R)-1-hydroxyethyl]phenoxy]propan-1-one
CID 63364988
(2S)-1-(4-ethylpiperazin-1-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one
CID 31475648

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenoxy)-1-[4-[2-(2-nitrophenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-(2-nitrophenoxy)-1-[4-[2-(2-nitrophenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one (CID 4981274) is 2-(2-nitrophenoxy)-1-[4-[2-(2-nitrophenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-(2-nitrophenoxy)-1-[4-[2-(2-nitrophenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-(2-nitrophenoxy)-1-[4-[2-(2-nitrophenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one is CC(Oc1ccccc1[N+](=O)[O-])C(=O)N1CCCN(C(=O)C(C)Oc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-(2-nitrophenoxy)-1-[4-[2-(2-nitrophenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is TUSNOLWKZHJBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O8/c1-16(34-20-10-5-3-8-18(20)26(30)31)22(28)24-12-7-13-25(15-14-24)23(29)17(2)35-21-11-6-4-9-19(21)27(32)33/h3-6,8-11,16-17H,7,12-15H2,1-2H3.
What are the key properties of 2-(2-nitrophenoxy)-1-[4-[2-(2-nitrophenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one?
2-(2-nitrophenoxy)-1-[4-[2-(2-nitrophenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 486.48 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenoxy)-1-[4-[2-(2-nitrophenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 4981274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).