[3,4-bis(4-nitrophenoxy)phenyl]-phenylmethanone

C25H16N2O7 — CID 139816675

IUPAC[3,4-bis(4-nitrophenoxy)phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)c(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C25H16N2O7/c28-25(17-4-2-1-3-5-17)18-6-15-23(33-21-11-7-19(8-12-21)26(29)30)24(16-18)34-22-13-9-20(10-14-22)27(31)32/h1-16H
InChIKeyWQQSFNRPQVZUPQ-UHFFFAOYSA-N
MW456.41 g/mol
LogP6.32
Rot. Bonds8

About [3,4-bis(4-nitrophenoxy)phenyl]-phenylmethanone

[3,4-bis(4-nitrophenoxy)phenyl]-phenylmethanone (PubChem CID 139816675) has the molecular formula C25H16N2O7 and a molecular weight of 456.41 g/mol. Its IUPAC name is [3,4-bis(4-nitrophenoxy)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3,4-bis(4-nitrophenoxy)phenyl]-phenylmethanone
PubChem CID139816675
Molecular FormulaC25H16N2O7
Molecular Weight456.41 g/mol
Exact Mass456.10
IUPAC Name[3,4-bis(4-nitrophenoxy)phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)c(Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C25H16N2O7/c28-25(17-4-2-1-3-5-17)18-6-15-23(33-21-11-7-19(8-12-21)26(29)30)24(16-18)34-22-13-9-20(10-14-22)27(31)32/h1-16H
InChIKeyWQQSFNRPQVZUPQ-UHFFFAOYSA-N
XLogP6.32
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.41
LogP ≤ 56.32
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'}

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Related Compounds

[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
(3-nitro-4-phenoxyphenyl)-phenylmethanone
CID 3531975
3-methoxy-4-(4-nitrophenoxy)benzoic acid
CID 61395589
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
[3-[3-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone;palladium
CID 88696344
[4-[2-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 175364335
[2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone
CID 71751591
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
(4-hydroxyphenyl)-[4-(4-nitrophenoxy)phenyl]methanone
CID 139719116
(4-benzoylphenyl) 2-(4-nitrophenoxy)acetate
CID 1069094

Frequently Asked Questions

What is the IUPAC name of [3,4-bis(4-nitrophenoxy)phenyl]-phenylmethanone?
The IUPAC name of [3,4-bis(4-nitrophenoxy)phenyl]-phenylmethanone (CID 139816675) is [3,4-bis(4-nitrophenoxy)phenyl]-phenylmethanone.
What is the SMILES notation for [3,4-bis(4-nitrophenoxy)phenyl]-phenylmethanone?
The canonical SMILES for [3,4-bis(4-nitrophenoxy)phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)c(Oc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of [3,4-bis(4-nitrophenoxy)phenyl]-phenylmethanone?
The InChIKey is WQQSFNRPQVZUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2O7/c28-25(17-4-2-1-3-5-17)18-6-15-23(33-21-11-7-19(8-12-21)26(29)30)24(16-18)34-22-13-9-20(10-14-22)27(31)32/h1-16H.
What are the key properties of [3,4-bis(4-nitrophenoxy)phenyl]-phenylmethanone?
[3,4-bis(4-nitrophenoxy)phenyl]-phenylmethanone has a molecular weight of 456.41 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-bis(4-nitrophenoxy)phenyl]-phenylmethanone is sourced from PubChem (CID 139816675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).