4-[4-[(2-methyl-5-nitroanilino)methoxy]phenoxy]-N-(2-methyl-5-nitrophenyl)benzamide

C28H24N4O7 — CID 23531488

IUPAC4-[4-[(2-methyl-5-nitroanilino)methoxy]phenoxy]-N-(2-methyl-5-nitrophenyl)benzamide
SMILESCc1ccc([N+](=O)[O-])cc1NCOc1ccc(Oc2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)cc2)cc1
InChIInChI=1S/C28H24N4O7/c1-18-3-7-21(31(34)35)15-26(18)29-17-38-23-11-13-25(14-12-23)39-24-9-5-20(6-10-24)28(33)30-27-16-22(32(36)37)8-4-19(27)2/h3-16,29H,17H2,1-2H3,(H,30,33)
InChIKeyYRKLZOSUVBOMSN-UHFFFAOYSA-N
MW528.52 g/mol
LogP6.61
Rot. Bonds10

About 4-[4-[(2-methyl-5-nitroanilino)methoxy]phenoxy]-N-(2-methyl-5-nitrophenyl)benzamide

4-[4-[(2-methyl-5-nitroanilino)methoxy]phenoxy]-N-(2-methyl-5-nitrophenyl)benzamide (PubChem CID 23531488) has the molecular formula C28H24N4O7 and a molecular weight of 528.52 g/mol. Its IUPAC name is 4-[4-[(2-methyl-5-nitroanilino)methoxy]phenoxy]-N-(2-methyl-5-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-[4-[(2-methyl-5-nitroanilino)methoxy]phenoxy]-N-(2-methyl-5-nitrophenyl)benzamide
PubChem CID23531488
Molecular FormulaC28H24N4O7
Molecular Weight528.52 g/mol
Exact Mass528.16
IUPAC Name4-[4-[(2-methyl-5-nitroanilino)methoxy]phenoxy]-N-(2-methyl-5-nitrophenyl)benzamide
SMILESCc1ccc([N+](=O)[O-])cc1NCOc1ccc(Oc2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)cc2)cc1
InChIInChI=1S/C28H24N4O7/c1-18-3-7-21(31(34)35)15-26(18)29-17-38-23-11-13-25(14-12-23)39-24-9-5-20(6-10-24)28(33)30-27-16-22(32(36)37)8-4-19(27)2/h3-16,29H,17H2,1-2H3,(H,30,33)
InChIKeyYRKLZOSUVBOMSN-UHFFFAOYSA-N
XLogP6.61
TPSA145.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 2246098
N-(2-methyl-5-nitrophenyl)-4-prop-2-enoxybenzamide
CID 2993485
4-heptoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 4950611
4-ethyl-N-(2-methyl-5-nitrophenyl)benzamide
CID 17102238
4-fluoro-N-(2-methyl-5-nitrophenyl)benzamide
CID 797390
4-(chloromethyl)-N-(2-methyl-5-nitrophenyl)benzamide
CID 22291073
N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4607530
4-butoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4936149
N-(2-methyl-4-nitrophenyl)-4-(2-phenoxyethoxy)benzamide
CID 4952704
methyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate
CID 7965140
4-ethoxy-N-(2-fluoro-5-nitrophenyl)benzamide
CID 3342317
2-(4-iodophenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 55326089

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methyl-5-nitroanilino)methoxy]phenoxy]-N-(2-methyl-5-nitrophenyl)benzamide?
The IUPAC name of 4-[4-[(2-methyl-5-nitroanilino)methoxy]phenoxy]-N-(2-methyl-5-nitrophenyl)benzamide (CID 23531488) is 4-[4-[(2-methyl-5-nitroanilino)methoxy]phenoxy]-N-(2-methyl-5-nitrophenyl)benzamide.
What is the SMILES notation for 4-[4-[(2-methyl-5-nitroanilino)methoxy]phenoxy]-N-(2-methyl-5-nitrophenyl)benzamide?
The canonical SMILES for 4-[4-[(2-methyl-5-nitroanilino)methoxy]phenoxy]-N-(2-methyl-5-nitrophenyl)benzamide is Cc1ccc([N+](=O)[O-])cc1NCOc1ccc(Oc2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)cc2)cc1.
What is the InChIKey of 4-[4-[(2-methyl-5-nitroanilino)methoxy]phenoxy]-N-(2-methyl-5-nitrophenyl)benzamide?
The InChIKey is YRKLZOSUVBOMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O7/c1-18-3-7-21(31(34)35)15-26(18)29-17-38-23-11-13-25(14-12-23)39-24-9-5-20(6-10-24)28(33)30-27-16-22(32(36)37)8-4-19(27)2/h3-16,29H,17H2,1-2H3,(H,30,33).
What are the key properties of 4-[4-[(2-methyl-5-nitroanilino)methoxy]phenoxy]-N-(2-methyl-5-nitrophenyl)benzamide?
4-[4-[(2-methyl-5-nitroanilino)methoxy]phenoxy]-N-(2-methyl-5-nitrophenyl)benzamide has a molecular weight of 528.52 g/mol, XLogP of 6.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methyl-5-nitroanilino)methoxy]phenoxy]-N-(2-methyl-5-nitrophenyl)benzamide is sourced from PubChem (CID 23531488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).