1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline

C28H28N2O6 — CID 159845208

IUPAC1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline
SMILESCOc1ccc(N)cc1OCc1ccccc1.COc1ccc([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C14H13NO4.C14H15NO2/c1-18-13-8-7-12(15(16)17)9-14(13)19-10-11-5-3-2-4-6-11;1-16-13-8-7-12(15)9-14(13)17-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3;2-9H,10,15H2,1H3
InChIKeyNPFAEGWVAWYXJE-UHFFFAOYSA-N
MW488.54 g/mol
LogP6.04
Rot. Bonds9

About 1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline

1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline (PubChem CID 159845208) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is 1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline.

Molecular Properties

Compound Name1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline
PubChem CID159845208
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline
SMILESCOc1ccc(N)cc1OCc1ccccc1.COc1ccc([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C14H13NO4.C14H15NO2/c1-18-13-8-7-12(15(16)17)9-14(13)19-10-11-5-3-2-4-6-11;1-16-13-8-7-12(15)9-14(13)17-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3;2-9H,10,15H2,1H3
InChIKeyNPFAEGWVAWYXJE-UHFFFAOYSA-N
XLogP6.04
TPSA106.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-phenylmethoxyaniline
CID 27226
4-nitro-1-phenoxy-2-phenylmethoxybenzene
CID 139434061
1,2-bis[(2-methoxyphenyl)methoxy]-4-nitrobenzene
CID 142794424
1-methoxy-4-nitro-2-phenylmethoxybenzene;pyrrolidine-1,2-dicarbaldehyde
CID 175145304
aniline;2-methoxy-4-nitroaniline
CID 154966148
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene
CID 4985783
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048
2-(2-methoxy-5-nitrophenoxy)ethanamine
CID 18980081
4-[(2-methoxy-5-nitrophenoxy)methyl]-2-phenyl-1,3-thiazole
CID 8946764
3-[(2-chloro-5-nitrophenoxy)methyl]aniline
CID 114308462
N-(2-methoxy-4-nitrophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 4279477

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline?
The IUPAC name of 1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline (CID 159845208) is 1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline.
What is the SMILES notation for 1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline?
The canonical SMILES for 1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline is COc1ccc(N)cc1OCc1ccccc1.COc1ccc([N+](=O)[O-])cc1OCc1ccccc1.
What is the InChIKey of 1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline?
The InChIKey is NPFAEGWVAWYXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4.C14H15NO2/c1-18-13-8-7-12(15(16)17)9-14(13)19-10-11-5-3-2-4-6-11;1-16-13-8-7-12(15)9-14(13)17-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3;2-9H,10,15H2,1H3.
What are the key properties of 1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline?
1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline has a molecular weight of 488.54 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline is sourced from PubChem (CID 159845208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).