N-[[2,4-bis[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3,5-dinitrobenzamide

C30H26N4O7 — CID 3877935

IUPACN-[[2,4-bis[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3,5-dinitrobenzamide
SMILESCc1cccc(COc2ccc(C=NNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c(OCc3cccc(C)c3)c2)c1
InChIInChI=1S/C30H26N4O7/c1-20-5-3-7-22(11-20)18-40-28-10-9-24(29(16-28)41-19-23-8-4-6-21(2)12-23)17-31-32-30(35)25-13-26(33(36)37)15-27(14-25)34(38)39/h3-17H,18-19H2,1-2H3,(H,32,35)
InChIKeyBYCUMKOBHFHUJR-UHFFFAOYSA-N
MW554.56 g/mol
LogP6.04
Rot. Bonds11

About N-[[2,4-bis[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3,5-dinitrobenzamide

N-[[2,4-bis[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3,5-dinitrobenzamide (PubChem CID 3877935) has the molecular formula C30H26N4O7 and a molecular weight of 554.56 g/mol. Its IUPAC name is N-[[2,4-bis[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[[2,4-bis[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3,5-dinitrobenzamide
PubChem CID3877935
Molecular FormulaC30H26N4O7
Molecular Weight554.56 g/mol
Exact Mass554.18
IUPAC NameN-[[2,4-bis[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3,5-dinitrobenzamide
SMILESCc1cccc(COc2ccc(C=NNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c(OCc3cccc(C)c3)c2)c1
InChIInChI=1S/C30H26N4O7/c1-20-5-3-7-22(11-20)18-40-28-10-9-24(29(16-28)41-19-23-8-4-6-21(2)12-23)17-31-32-30(35)25-13-26(33(36)37)15-27(14-25)34(38)39/h3-17H,18-19H2,1-2H3,(H,32,35)
InChIKeyBYCUMKOBHFHUJR-UHFFFAOYSA-N
XLogP6.04
TPSA146.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.56
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 5373886
N-[(2-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide
CID 3090224
3-hydroxy-N-[[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]naphthalene-2-carboxamide
CID 5137761
N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-3,5-dinitrobenzamide
CID 135443110
2,4-dimethoxy-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6071759
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 3098486
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 3302951
2,4-dichloro-N-[(E)-[2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 110339606
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-4-(naphthalen-2-yloxymethyl)benzamide
CID 7928974
N-[4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 46496113
N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 6029635
3-methyl-N-[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 126274274

Frequently Asked Questions

What is the IUPAC name of N-[[2,4-bis[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3,5-dinitrobenzamide?
The IUPAC name of N-[[2,4-bis[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3,5-dinitrobenzamide (CID 3877935) is N-[[2,4-bis[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[[2,4-bis[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3,5-dinitrobenzamide?
The canonical SMILES for N-[[2,4-bis[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3,5-dinitrobenzamide is Cc1cccc(COc2ccc(C=NNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c(OCc3cccc(C)c3)c2)c1.
What is the InChIKey of N-[[2,4-bis[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3,5-dinitrobenzamide?
The InChIKey is BYCUMKOBHFHUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O7/c1-20-5-3-7-22(11-20)18-40-28-10-9-24(29(16-28)41-19-23-8-4-6-21(2)12-23)17-31-32-30(35)25-13-26(33(36)37)15-27(14-25)34(38)39/h3-17H,18-19H2,1-2H3,(H,32,35).
What are the key properties of N-[[2,4-bis[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3,5-dinitrobenzamide?
N-[[2,4-bis[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3,5-dinitrobenzamide has a molecular weight of 554.56 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,4-bis[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3,5-dinitrobenzamide is sourced from PubChem (CID 3877935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).