methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate

C12H13NO3 — CID 145152584

IUPACmethyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate
SMILESC=N/C(=C\C)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H13NO3/c1-4-11(13-2)16-10-7-5-9(6-8-10)12(14)15-3/h4-8H,2H2,1,3H3/b11-4+
InChIKeyOBZMEMSSVHFUJC-NYYWCZLTSA-N
MW219.24 g/mol
LogP2.41
Rot. Bonds4

About methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate

methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate (PubChem CID 145152584) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate
PubChem CID145152584
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate
SMILESC=N/C(=C\C)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H13NO3/c1-4-11(13-2)16-10-7-5-9(6-8-10)12(14)15-3/h4-8H,2H2,1,3H3/b11-4+
InChIKeyOBZMEMSSVHFUJC-NYYWCZLTSA-N
XLogP2.41
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate
CID 145152583
methyl 4-prop-2-enoyloxybenzoate
CID 18402609
bis(4-methoxycarbonylphenyl) oxalate
CID 70400946
methyl 4-methoxycarbonyloxybenzoate
CID 584598
methyl 4-(4-methoxycarbonylphenoxy)carbothioyloxybenzoate
CID 14022563
methyl 4-but-3-enoyloxybenzoate
CID 139889158
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
formic acid;methyl 4-methoxybenzoate
CID 159779883
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
methyl 4-(methyliminomethoxy)benzoate
CID 23400396
(4-methoxycarbonylphenyl) 2-methylbenzoate
CID 576739

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate?
The IUPAC name of methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate (CID 145152584) is methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate.
What is the SMILES notation for methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate?
The canonical SMILES for methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate is C=N/C(=C\C)Oc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate?
The InChIKey is OBZMEMSSVHFUJC-NYYWCZLTSA-N. The full InChI is InChI=1S/C12H13NO3/c1-4-11(13-2)16-10-7-5-9(6-8-10)12(14)15-3/h4-8H,2H2,1,3H3/b11-4+.
What are the key properties of methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate?
methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate has a molecular weight of 219.24 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate is sourced from PubChem (CID 145152584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).