1-methoxy-3-nitro-2-(4-phenylmethoxyphenyl)benzene

C20H17NO4 — CID 67026370

IUPAC1-methoxy-3-nitro-2-(4-phenylmethoxyphenyl)benzene
SMILESCOc1cccc([N+](=O)[O-])c1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H17NO4/c1-24-19-9-5-8-18(21(22)23)20(19)16-10-12-17(13-11-16)25-14-15-6-3-2-4-7-15/h2-13H,14H2,1H3
InChIKeyWDIJOTIBKBSLBQ-UHFFFAOYSA-N
MW335.36 g/mol
LogP4.85
Rot. Bonds6

About 1-methoxy-3-nitro-2-(4-phenylmethoxyphenyl)benzene

1-methoxy-3-nitro-2-(4-phenylmethoxyphenyl)benzene (PubChem CID 67026370) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 1-methoxy-3-nitro-2-(4-phenylmethoxyphenyl)benzene.

Molecular Properties

Compound Name1-methoxy-3-nitro-2-(4-phenylmethoxyphenyl)benzene
PubChem CID67026370
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name1-methoxy-3-nitro-2-(4-phenylmethoxyphenyl)benzene
SMILESCOc1cccc([N+](=O)[O-])c1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H17NO4/c1-24-19-9-5-8-18(21(22)23)20(19)16-10-12-17(13-11-16)25-14-15-6-3-2-4-7-15/h2-13H,14H2,1H3
InChIKeyWDIJOTIBKBSLBQ-UHFFFAOYSA-N
XLogP4.85
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787
3,5-dimethoxy-4-(4-phenylmethoxyphenyl)benzaldehyde
CID 22670004
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid
CID 67546640
1-(5-chloro-2-nitrophenyl)-2-methoxy-4-phenylmethoxybenzene
CID 24750091
(4-phenylmethoxyphenyl) 2,6-dimethoxybenzoate
CID 16644851
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
2-(2-nitrophenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 4947557
4-(2-nitro-4-phenylmethoxyphenyl)phenol
CID 66934266
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
N-(2-methyl-3-nitrophenyl)-4-phenylmethoxybenzamide
CID 9395656

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-nitro-2-(4-phenylmethoxyphenyl)benzene?
The IUPAC name of 1-methoxy-3-nitro-2-(4-phenylmethoxyphenyl)benzene (CID 67026370) is 1-methoxy-3-nitro-2-(4-phenylmethoxyphenyl)benzene.
What is the SMILES notation for 1-methoxy-3-nitro-2-(4-phenylmethoxyphenyl)benzene?
The canonical SMILES for 1-methoxy-3-nitro-2-(4-phenylmethoxyphenyl)benzene is COc1cccc([N+](=O)[O-])c1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-methoxy-3-nitro-2-(4-phenylmethoxyphenyl)benzene?
The InChIKey is WDIJOTIBKBSLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-24-19-9-5-8-18(21(22)23)20(19)16-10-12-17(13-11-16)25-14-15-6-3-2-4-7-15/h2-13H,14H2,1H3.
What are the key properties of 1-methoxy-3-nitro-2-(4-phenylmethoxyphenyl)benzene?
1-methoxy-3-nitro-2-(4-phenylmethoxyphenyl)benzene has a molecular weight of 335.36 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-nitro-2-(4-phenylmethoxyphenyl)benzene is sourced from PubChem (CID 67026370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).