4-methanimidoylphenol;methyl 3-phenylpropanoate

C17H19NO3 — CID 142062615

IUPAC4-methanimidoylphenol;methyl 3-phenylpropanoate
SMILESCOC(=O)CCc1ccccc1.[H]/N=C/c1ccc(O)cc1
InChIInChI=1S/C10H12O2.C7H7NO/c1-12-10(11)8-7-9-5-3-2-4-6-9;8-5-6-1-3-7(9)4-2-6/h2-6H,7-8H2,1H3;1-5,8-9H/b;8-5+
InChIKeyCMHKQKPBHYXXCI-ZVQUVPRASA-N
MW285.34 g/mol
LogP3.18
Rot. Bonds4

About 4-methanimidoylphenol;methyl 3-phenylpropanoate

4-methanimidoylphenol;methyl 3-phenylpropanoate (PubChem CID 142062615) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-methanimidoylphenol;methyl 3-phenylpropanoate.

Molecular Properties

Compound Name4-methanimidoylphenol;methyl 3-phenylpropanoate
PubChem CID142062615
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name4-methanimidoylphenol;methyl 3-phenylpropanoate
SMILESCOC(=O)CCc1ccccc1.[H]/N=C/c1ccc(O)cc1
InChIInChI=1S/C10H12O2.C7H7NO/c1-12-10(11)8-7-9-5-3-2-4-6-9;8-5-6-1-3-7(9)4-2-6/h2-6H,7-8H2,1H3;1-5,8-9H/b;8-5+
InChIKeyCMHKQKPBHYXXCI-ZVQUVPRASA-N
XLogP3.18
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
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CID 3927875
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
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methyl 8-phenyloct-5-enoate
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methyl (E)-8-phenyloct-4-enoate
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ethyl 3-imino-5-phenylpentanoate
CID 58878336

Frequently Asked Questions

What is the IUPAC name of 4-methanimidoylphenol;methyl 3-phenylpropanoate?
The IUPAC name of 4-methanimidoylphenol;methyl 3-phenylpropanoate (CID 142062615) is 4-methanimidoylphenol;methyl 3-phenylpropanoate.
What is the SMILES notation for 4-methanimidoylphenol;methyl 3-phenylpropanoate?
The canonical SMILES for 4-methanimidoylphenol;methyl 3-phenylpropanoate is COC(=O)CCc1ccccc1.[H]/N=C/c1ccc(O)cc1.
What is the InChIKey of 4-methanimidoylphenol;methyl 3-phenylpropanoate?
The InChIKey is CMHKQKPBHYXXCI-ZVQUVPRASA-N. The full InChI is InChI=1S/C10H12O2.C7H7NO/c1-12-10(11)8-7-9-5-3-2-4-6-9;8-5-6-1-3-7(9)4-2-6/h2-6H,7-8H2,1H3;1-5,8-9H/b;8-5+.
What are the key properties of 4-methanimidoylphenol;methyl 3-phenylpropanoate?
4-methanimidoylphenol;methyl 3-phenylpropanoate has a molecular weight of 285.34 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methanimidoylphenol;methyl 3-phenylpropanoate is sourced from PubChem (CID 142062615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).