methyl 2-[3-(benzhydrylideneamino)-3-cyanopropoxy]benzoate

C25H22N2O3 — CID 18316689

IUPACmethyl 2-[3-(benzhydrylideneamino)-3-cyanopropoxy]benzoate
SMILESCOC(=O)c1ccccc1OCCC(C#N)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22N2O3/c1-29-25(28)22-14-8-9-15-23(22)30-17-16-21(18-26)27-24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,21H,16-17H2,1H3
InChIKeyIWRXOUFYTQAUKN-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.67
Rot. Bonds8

About methyl 2-[3-(benzhydrylideneamino)-3-cyanopropoxy]benzoate

methyl 2-[3-(benzhydrylideneamino)-3-cyanopropoxy]benzoate (PubChem CID 18316689) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl 2-[3-(benzhydrylideneamino)-3-cyanopropoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(benzhydrylideneamino)-3-cyanopropoxy]benzoate
PubChem CID18316689
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Namemethyl 2-[3-(benzhydrylideneamino)-3-cyanopropoxy]benzoate
SMILESCOC(=O)c1ccccc1OCCC(C#N)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22N2O3/c1-29-25(28)22-14-8-9-15-23(22)30-17-16-21(18-26)27-24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,21H,16-17H2,1H3
InChIKeyIWRXOUFYTQAUKN-UHFFFAOYSA-N
XLogP4.67
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(benzhydrylideneamino)-5-oxopentanenitrile
CID 71319783
methyl 5-[2-(benzhydrylideneamino)-2-cyanoethyl]-2-bromo-4-fluorobenzoate
CID 90430428
methyl 2-[2-[2-(2-methoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 15209322
methyl 2-(4-bromobutoxy)benzoate
CID 11066070
methyl 2-(2-aminoethoxy)benzoate
CID 14273287
methyl 2-[2-(2-methoxyethoxy)ethoxy]benzoate
CID 102383086
methyl 2-(6-chlorohexoxy)benzoate
CID 55053094
N'-benzoyl-2-(3-methylbutoxy)benzohydrazide
CID 4944041
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
methyl 2-(4-methoxybut-2-enoxy)benzoate
CID 54063780
methyl 2-[2-(2-benzhydrylidenehydrazinyl)-2-oxoethoxy]-4-methoxybenzoate
CID 7705020
2-(2-methoxycarbonylphenoxy)propanoic acid
CID 117053908

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(benzhydrylideneamino)-3-cyanopropoxy]benzoate?
The IUPAC name of methyl 2-[3-(benzhydrylideneamino)-3-cyanopropoxy]benzoate (CID 18316689) is methyl 2-[3-(benzhydrylideneamino)-3-cyanopropoxy]benzoate.
What is the SMILES notation for methyl 2-[3-(benzhydrylideneamino)-3-cyanopropoxy]benzoate?
The canonical SMILES for methyl 2-[3-(benzhydrylideneamino)-3-cyanopropoxy]benzoate is COC(=O)c1ccccc1OCCC(C#N)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[3-(benzhydrylideneamino)-3-cyanopropoxy]benzoate?
The InChIKey is IWRXOUFYTQAUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-29-25(28)22-14-8-9-15-23(22)30-17-16-21(18-26)27-24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-15,21H,16-17H2,1H3.
What are the key properties of methyl 2-[3-(benzhydrylideneamino)-3-cyanopropoxy]benzoate?
methyl 2-[3-(benzhydrylideneamino)-3-cyanopropoxy]benzoate has a molecular weight of 398.46 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(benzhydrylideneamino)-3-cyanopropoxy]benzoate is sourced from PubChem (CID 18316689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).