bis(3-nitro-4-phenylmethoxyphenyl)methanone

C27H20N2O7 — CID 21234669

IUPACbis(3-nitro-4-phenylmethoxyphenyl)methanone
SMILESO=C(c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H20N2O7/c30-27(21-11-13-25(23(15-21)28(31)32)35-17-19-7-3-1-4-8-19)22-12-14-26(24(16-22)29(33)34)36-18-20-9-5-2-6-10-20/h1-16H,17-18H2
InChIKeyNFWUNGUIJSMNOG-UHFFFAOYSA-N
MW484.46 g/mol
LogP5.89
Rot. Bonds10

About bis(3-nitro-4-phenylmethoxyphenyl)methanone

bis(3-nitro-4-phenylmethoxyphenyl)methanone (PubChem CID 21234669) has the molecular formula C27H20N2O7 and a molecular weight of 484.46 g/mol. Its IUPAC name is bis(3-nitro-4-phenylmethoxyphenyl)methanone.

Molecular Properties

Compound Namebis(3-nitro-4-phenylmethoxyphenyl)methanone
PubChem CID21234669
Molecular FormulaC27H20N2O7
Molecular Weight484.46 g/mol
Exact Mass484.13
IUPAC Namebis(3-nitro-4-phenylmethoxyphenyl)methanone
SMILESO=C(c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H20N2O7/c30-27(21-11-13-25(23(15-21)28(31)32)35-17-19-7-3-1-4-8-19)22-12-14-26(24(16-22)29(33)34)36-18-20-9-5-2-6-10-20/h1-16H,17-18H2
InChIKeyNFWUNGUIJSMNOG-UHFFFAOYSA-N
XLogP5.89
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.46
LogP ≤ 55.89
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-fluorophenyl)methoxy]-3-nitrobenzoic acid
CID 18914208
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
(Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 82152609
ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate
CID 66788761
N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
CID 69126091
3-nitro-4-phenylmethoxybenzenediazonium
CID 46187995
1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone
CID 2737280
(3-nitro-4-phenoxyphenyl)-phenylmethanone
CID 3531975
(2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 70144618
2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 23434718
2-(3-nitro-4-phenylmethoxyanilino)benzoic acid
CID 70688257

Frequently Asked Questions

What is the IUPAC name of bis(3-nitro-4-phenylmethoxyphenyl)methanone?
The IUPAC name of bis(3-nitro-4-phenylmethoxyphenyl)methanone (CID 21234669) is bis(3-nitro-4-phenylmethoxyphenyl)methanone.
What is the SMILES notation for bis(3-nitro-4-phenylmethoxyphenyl)methanone?
The canonical SMILES for bis(3-nitro-4-phenylmethoxyphenyl)methanone is O=C(c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of bis(3-nitro-4-phenylmethoxyphenyl)methanone?
The InChIKey is NFWUNGUIJSMNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O7/c30-27(21-11-13-25(23(15-21)28(31)32)35-17-19-7-3-1-4-8-19)22-12-14-26(24(16-22)29(33)34)36-18-20-9-5-2-6-10-20/h1-16H,17-18H2.
What are the key properties of bis(3-nitro-4-phenylmethoxyphenyl)methanone?
bis(3-nitro-4-phenylmethoxyphenyl)methanone has a molecular weight of 484.46 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-nitro-4-phenylmethoxyphenyl)methanone is sourced from PubChem (CID 21234669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).