4-chloro-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline

C22H20ClN3O4 — CID 110506111

IUPAC4-chloro-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline
SMILESCOc1cc(/C=N/Nc2ccc(Cl)cc2)cc([N+](=O)[O-])c1OCc1ccc(C)cc1
InChIInChI=1S/C22H20ClN3O4/c1-15-3-5-16(6-4-15)14-30-22-20(26(27)28)11-17(12-21(22)29-2)13-24-25-19-9-7-18(23)8-10-19/h3-13,25H,14H2,1-2H3/b24-13+
InChIKeyUDHDVOVJPBJRDZ-ZMOGYAJESA-N
MW425.87 g/mol
LogP5.59
Rot. Bonds8

About 4-chloro-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline

4-chloro-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline (PubChem CID 110506111) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is 4-chloro-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline.

Molecular Properties

Compound Name4-chloro-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline
PubChem CID110506111
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Name4-chloro-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline
SMILESCOc1cc(/C=N/Nc2ccc(Cl)cc2)cc([N+](=O)[O-])c1OCc1ccc(C)cc1
InChIInChI=1S/C22H20ClN3O4/c1-15-3-5-16(6-4-15)14-30-22-20(26(27)28)11-17(12-21(22)29-2)13-24-25-19-9-7-18(23)8-10-19/h3-13,25H,14H2,1-2H3/b24-13+
InChIKeyUDHDVOVJPBJRDZ-ZMOGYAJESA-N
XLogP5.59
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.87
LogP ≤ 55.59
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

4-methoxy-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline
CID 110508966
4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506116
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-3-(trifluoromethyl)aniline
CID 110841633
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110505489
4-chloro-N-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]aniline
CID 50887152
N-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841922
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 110514842
N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-nitroaniline
CID 96884118
3-chloro-N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110506514
N-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126106267
N-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 142496937
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110504876

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline?
The IUPAC name of 4-chloro-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline (CID 110506111) is 4-chloro-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline.
What is the SMILES notation for 4-chloro-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline?
The canonical SMILES for 4-chloro-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline is COc1cc(/C=N/Nc2ccc(Cl)cc2)cc([N+](=O)[O-])c1OCc1ccc(C)cc1.
What is the InChIKey of 4-chloro-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline?
The InChIKey is UDHDVOVJPBJRDZ-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H20ClN3O4/c1-15-3-5-16(6-4-15)14-30-22-20(26(27)28)11-17(12-21(22)29-2)13-24-25-19-9-7-18(23)8-10-19/h3-13,25H,14H2,1-2H3/b24-13+.
What are the key properties of 4-chloro-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline?
4-chloro-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline has a molecular weight of 425.87 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline is sourced from PubChem (CID 110506111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).