dimethyl 2-[(4-propoxyphenyl)iminomethyl]propanedioate

C15H19NO5 — CID 54471222

IUPACdimethyl 2-[(4-propoxyphenyl)iminomethyl]propanedioate
SMILESCCCOc1ccc(/N=C/C(C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C15H19NO5/c1-4-9-21-12-7-5-11(6-8-12)16-10-13(14(17)19-2)15(18)20-3/h5-8,10,13H,4,9H2,1-3H3/b16-10+
InChIKeyXIMVKXSAJUZKCO-MHWRWJLKSA-N
MW293.32 g/mol
LogP2.14
Rot. Bonds7

About dimethyl 2-[(4-propoxyphenyl)iminomethyl]propanedioate

dimethyl 2-[(4-propoxyphenyl)iminomethyl]propanedioate (PubChem CID 54471222) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is dimethyl 2-[(4-propoxyphenyl)iminomethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4-propoxyphenyl)iminomethyl]propanedioate
PubChem CID54471222
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Namedimethyl 2-[(4-propoxyphenyl)iminomethyl]propanedioate
SMILESCCCOc1ccc(/N=C/C(C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C15H19NO5/c1-4-9-21-12-7-5-11(6-8-12)16-10-13(14(17)19-2)15(18)20-3/h5-8,10,13H,4,9H2,1-3H3/b16-10+
InChIKeyXIMVKXSAJUZKCO-MHWRWJLKSA-N
XLogP2.14
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(4-ethoxyphenyl)iminomethyl]propanedioate
CID 54394653
1-(4-methoxyphenyl)-N-(4-propoxyphenyl)methanimine
CID 71354195
bis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate
CID 101231338
3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate
CID 102594777
methyl 2-(ethylamino)-4-(4-propoxyphenoxy)butanoate
CID 63033883
methyl 2-(2-methoxyethylamino)-2-(4-propoxyphenyl)acetate
CID 62540489
[(Z)-(4-propoxyphenyl)methylideneamino]urea
CID 9017412
methyl 4-[(4-dodecoxyphenyl)methylideneamino]benzoate
CID 102441391
2-[2-(4-propoxyphenoxy)ethylsulfanyl]propanamide
CID 60542147
2-(4-butoxyphenyl)iminoacetaldehyde
CID 58611116
3-(4-propoxyphenoxy)propanehydrazide
CID 63576064
2-amino-N-(4-propoxyphenyl)propanamide
CID 62327124

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-propoxyphenyl)iminomethyl]propanedioate?
The IUPAC name of dimethyl 2-[(4-propoxyphenyl)iminomethyl]propanedioate (CID 54471222) is dimethyl 2-[(4-propoxyphenyl)iminomethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(4-propoxyphenyl)iminomethyl]propanedioate?
The canonical SMILES for dimethyl 2-[(4-propoxyphenyl)iminomethyl]propanedioate is CCCOc1ccc(/N=C/C(C(=O)OC)C(=O)OC)cc1.
What is the InChIKey of dimethyl 2-[(4-propoxyphenyl)iminomethyl]propanedioate?
The InChIKey is XIMVKXSAJUZKCO-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H19NO5/c1-4-9-21-12-7-5-11(6-8-12)16-10-13(14(17)19-2)15(18)20-3/h5-8,10,13H,4,9H2,1-3H3/b16-10+.
What are the key properties of dimethyl 2-[(4-propoxyphenyl)iminomethyl]propanedioate?
dimethyl 2-[(4-propoxyphenyl)iminomethyl]propanedioate has a molecular weight of 293.32 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-propoxyphenyl)iminomethyl]propanedioate is sourced from PubChem (CID 54471222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).