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

C14H19NO3 — CID 145152583

IUPACethane;methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate
SMILESC=N/C(=C\C)Oc1ccc(C(=O)OC)cc1.CC
InChIInChI=1S/C12H13NO3.C2H6/c1-4-11(13-2)16-10-7-5-9(6-8-10)12(14)15-3;1-2/h4-8H,2H2,1,3H3;1-2H3/b11-4+;
InChIKeyKMZOKAZVEDSQKB-SODSUQDMSA-N
MW249.31 g/mol
LogP3.44
Rot. Bonds4

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

ethane;methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate (PubChem CID 145152583) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethane;methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate.

Molecular Properties

Compound Nameethane;methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate
PubChem CID145152583
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethane;methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate
SMILESC=N/C(=C\C)Oc1ccc(C(=O)OC)cc1.CC
InChIInChI=1S/C12H13NO3.C2H6/c1-4-11(13-2)16-10-7-5-9(6-8-10)12(14)15-3;1-2/h4-8H,2H2,1,3H3;1-2H3/b11-4+;
InChIKeyKMZOKAZVEDSQKB-SODSUQDMSA-N
XLogP3.44
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.44
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

methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate
CID 145152584
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 ethane;methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate?
The IUPAC name of ethane;methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate (CID 145152583) is ethane;methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate.
What is the SMILES notation for ethane;methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate?
The canonical SMILES for ethane;methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate is C=N/C(=C\C)Oc1ccc(C(=O)OC)cc1.CC.
What is the InChIKey of ethane;methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate?
The InChIKey is KMZOKAZVEDSQKB-SODSUQDMSA-N. The full InChI is InChI=1S/C12H13NO3.C2H6/c1-4-11(13-2)16-10-7-5-9(6-8-10)12(14)15-3;1-2/h4-8H,2H2,1,3H3;1-2H3/b11-4+;.
What are the key properties of ethane;methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate?
ethane;methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate has a molecular weight of 249.31 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[(E)-1-(methylideneamino)prop-1-enoxy]benzoate is sourced from PubChem (CID 145152583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).