[4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate

C16H13NO7 — CID 141129128

IUPAC[4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate
SMILESCC(=O)Oc1ccc(Oc2ccc(OC(C)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO7/c1-10(18)22-12-3-5-13(6-4-12)24-16-8-7-14(23-11(2)19)9-15(16)17(20)21/h3-9H,1-2H3
InChIKeyTVTRUUKZWCKYKX-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.24
Rot. Bonds5

About [4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate

[4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate (PubChem CID 141129128) has the molecular formula C16H13NO7 and a molecular weight of 331.28 g/mol. Its IUPAC name is [4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate.

Molecular Properties

Compound Name[4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate
PubChem CID141129128
Molecular FormulaC16H13NO7
Molecular Weight331.28 g/mol
Exact Mass331.07
IUPAC Name[4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate
SMILESCC(=O)Oc1ccc(Oc2ccc(OC(C)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO7/c1-10(18)22-12-3-5-13(6-4-12)24-16-8-7-14(23-11(2)19)9-15(16)17(20)21/h3-9H,1-2H3
InChIKeyTVTRUUKZWCKYKX-UHFFFAOYSA-N
XLogP3.24
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanone
CID 9213139
4-[4-(4-hydroxy-2-nitrophenoxy)-3-nitrophenoxy]-3-nitrophenol
CID 91275856
4-(4-methoxy-2-nitrophenoxy)aniline
CID 54908814
[3-(difluoromethoxy)-4-nitrophenyl] acetate
CID 91579036
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanone
CID 103201761
4-(4-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 962092
[2-(4-acetyloxyphenyl)-2-oxoethyl] 3-(2,4-dinitrophenoxy)benzoate
CID 126188724
4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 163575479
(4-methoxy-3-nitrophenyl) prop-2-enoate
CID 139661081
(3-nitro-4-phenoxyphenyl)-phenylmethanone
CID 3531975
1-(4-fluorophenoxy)-4-methyl-2-nitrobenzene
CID 133413588
4-acetyloxy-3-nitrobenzenesulfonic acid
CID 71346838

Frequently Asked Questions

What is the IUPAC name of [4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate?
The IUPAC name of [4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate (CID 141129128) is [4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate.
What is the SMILES notation for [4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate?
The canonical SMILES for [4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate is CC(=O)Oc1ccc(Oc2ccc(OC(C)=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate?
The InChIKey is TVTRUUKZWCKYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO7/c1-10(18)22-12-3-5-13(6-4-12)24-16-8-7-14(23-11(2)19)9-15(16)17(20)21/h3-9H,1-2H3.
What are the key properties of [4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate?
[4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate has a molecular weight of 331.28 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate is sourced from PubChem (CID 141129128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).