N-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitroaniline

C21H17Cl2N3O4 — CID 110842221

IUPACN-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitroaniline
SMILESCOc1cccc(C=NNc2cccc([N+](=O)[O-])c2)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H17Cl2N3O4/c1-29-20-7-2-4-15(12-24-25-16-5-3-6-17(11-16)26(27)28)21(20)30-13-14-8-9-18(22)19(23)10-14/h2-12,25H,13H2,1H3
InChIKeyCHBOIUPRBYWJDW-UHFFFAOYSA-N
MW446.29 g/mol
LogP5.94
Rot. Bonds8

About N-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitroaniline

N-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitroaniline (PubChem CID 110842221) has the molecular formula C21H17Cl2N3O4 and a molecular weight of 446.29 g/mol. Its IUPAC name is N-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitroaniline.

Molecular Properties

Compound NameN-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitroaniline
PubChem CID110842221
Molecular FormulaC21H17Cl2N3O4
Molecular Weight446.29 g/mol
Exact Mass445.06
IUPAC NameN-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitroaniline
SMILESCOc1cccc(C=NNc2cccc([N+](=O)[O-])c2)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H17Cl2N3O4/c1-29-20-7-2-4-15(12-24-25-16-5-3-6-17(11-16)26(27)28)21(20)30-13-14-8-9-18(22)19(23)10-14/h2-12,25H,13H2,1H3
InChIKeyCHBOIUPRBYWJDW-UHFFFAOYSA-N
XLogP5.94
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.29
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]aniline
CID 126087402
3,4-dichloro-N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110840474
N-[(Z)-(2-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 6051173
N-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]pyridin-2-amine
CID 110842528
(NE)-N-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 42299994
3,4-dichloro-N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110840470
N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitroaniline
CID 110842185
N-[(E)-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110340211
[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 168534891
2-amino-N-[(E)-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 110340321
N-[[2-[3-(4-ethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-4-nitroaniline
CID 3972292
N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 126095162

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitroaniline?
The IUPAC name of N-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitroaniline (CID 110842221) is N-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitroaniline.
What is the SMILES notation for N-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitroaniline?
The canonical SMILES for N-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitroaniline is COc1cccc(C=NNc2cccc([N+](=O)[O-])c2)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitroaniline?
The InChIKey is CHBOIUPRBYWJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O4/c1-29-20-7-2-4-15(12-24-25-16-5-3-6-17(11-16)26(27)28)21(20)30-13-14-8-9-18(22)19(23)10-14/h2-12,25H,13H2,1H3.
What are the key properties of N-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitroaniline?
N-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitroaniline has a molecular weight of 446.29 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitroaniline is sourced from PubChem (CID 110842221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).