methyl (E)-3-[2-[(4-pyridin-2-ylphenyl)iminomethylideneamino]phenyl]prop-2-enoate

C22H17N3O2 — CID 90028431

IUPACmethyl (E)-3-[2-[(4-pyridin-2-ylphenyl)iminomethylideneamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1N=C=Nc1ccc(-c2ccccn2)cc1
InChIInChI=1S/C22H17N3O2/c1-27-22(26)14-11-17-6-2-3-7-21(17)25-16-24-19-12-9-18(10-13-19)20-8-4-5-15-23-20/h2-15H,1H3/b14-11+
InChIKeyJGDALHUCVKVBAF-SDNWHVSQSA-N
MW355.40 g/mol
LogP5.07
Rot. Bonds5

About methyl (E)-3-[2-[(4-pyridin-2-ylphenyl)iminomethylideneamino]phenyl]prop-2-enoate

methyl (E)-3-[2-[(4-pyridin-2-ylphenyl)iminomethylideneamino]phenyl]prop-2-enoate (PubChem CID 90028431) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is methyl (E)-3-[2-[(4-pyridin-2-ylphenyl)iminomethylideneamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[(4-pyridin-2-ylphenyl)iminomethylideneamino]phenyl]prop-2-enoate
PubChem CID90028431
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Namemethyl (E)-3-[2-[(4-pyridin-2-ylphenyl)iminomethylideneamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccccc1N=C=Nc1ccc(-c2ccccn2)cc1
InChIInChI=1S/C22H17N3O2/c1-27-22(26)14-11-17-6-2-3-7-21(17)25-16-24-19-12-9-18(10-13-19)20-8-4-5-15-23-20/h2-15H,1H3/b14-11+
InChIKeyJGDALHUCVKVBAF-SDNWHVSQSA-N
XLogP5.07
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.40
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-(phenyliminomethylideneamino)phenyl]prop-2-enoate
CID 73080445
methyl 3-(2-isothiocyanatophenyl)prop-2-enoate
CID 85423919
methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate
CID 139622680
(E)-1-cyclopenta-2,4-dien-1-yl-3-[2-[(4-methylphenyl)iminomethylideneamino]phenyl]prop-2-en-1-one
CID 101057733
methyl 3-[4-[[3-(trifluoromethyl)phenyl]iminomethylideneamino]-3-pyridinyl]prop-2-enoate
CID 90931098
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
2-methoxy-N-(4-pyridin-2-ylphenyl)acetamide
CID 110460506
methyl 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]prop-2-enoate
CID 169366626
methyl (Z)-3-[2-[(methyl-oxo-phenyl-λ6-sulfanylidene)amino]phenyl]prop-2-enoate
CID 12066527
3-[2-[(4-cyclohexylphenyl)iminomethylideneamino]phenyl]prop-2-enoic acid
CID 176544327
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
CID 119094981

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[(4-pyridin-2-ylphenyl)iminomethylideneamino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[(4-pyridin-2-ylphenyl)iminomethylideneamino]phenyl]prop-2-enoate (CID 90028431) is methyl (E)-3-[2-[(4-pyridin-2-ylphenyl)iminomethylideneamino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[(4-pyridin-2-ylphenyl)iminomethylideneamino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[(4-pyridin-2-ylphenyl)iminomethylideneamino]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccccc1N=C=Nc1ccc(-c2ccccn2)cc1.
What is the InChIKey of methyl (E)-3-[2-[(4-pyridin-2-ylphenyl)iminomethylideneamino]phenyl]prop-2-enoate?
The InChIKey is JGDALHUCVKVBAF-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H17N3O2/c1-27-22(26)14-11-17-6-2-3-7-21(17)25-16-24-19-12-9-18(10-13-19)20-8-4-5-15-23-20/h2-15H,1H3/b14-11+.
What are the key properties of methyl (E)-3-[2-[(4-pyridin-2-ylphenyl)iminomethylideneamino]phenyl]prop-2-enoate?
methyl (E)-3-[2-[(4-pyridin-2-ylphenyl)iminomethylideneamino]phenyl]prop-2-enoate has a molecular weight of 355.40 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[(4-pyridin-2-ylphenyl)iminomethylideneamino]phenyl]prop-2-enoate is sourced from PubChem (CID 90028431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).