[(Z)-1-benzofuran-3-ylideneamino] dodecanoate

C20H29NO3 — CID 118730980

IUPAC[(Z)-1-benzofuran-3-ylideneamino] dodecanoate
SMILESCCCCCCCCCCCC(=O)O/N=C1\COc2ccccc21
InChIInChI=1S/C20H29NO3/c1-2-3-4-5-6-7-8-9-10-15-20(22)24-21-18-16-23-19-14-12-11-13-17(18)19/h11-14H,2-10,15-16H2,1H3/b21-18+
InChIKeyUNJHIJPXTNTIHW-DYTRJAOYSA-N
MW331.46 g/mol
LogP5.25
Rot. Bonds11

About [(Z)-1-benzofuran-3-ylideneamino] dodecanoate

[(Z)-1-benzofuran-3-ylideneamino] dodecanoate (PubChem CID 118730980) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is [(Z)-1-benzofuran-3-ylideneamino] dodecanoate.

Molecular Properties

Compound Name[(Z)-1-benzofuran-3-ylideneamino] dodecanoate
PubChem CID118730980
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name[(Z)-1-benzofuran-3-ylideneamino] dodecanoate
SMILESCCCCCCCCCCCC(=O)O/N=C1\COc2ccccc21
InChIInChI=1S/C20H29NO3/c1-2-3-4-5-6-7-8-9-10-15-20(22)24-21-18-16-23-19-14-12-11-13-17(18)19/h11-14H,2-10,15-16H2,1H3/b21-18+
InChIKeyUNJHIJPXTNTIHW-DYTRJAOYSA-N
XLogP5.25
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-benzofuran-3-ylideneamino] dodecanoate?
The IUPAC name of [(Z)-1-benzofuran-3-ylideneamino] dodecanoate (CID 118730980) is [(Z)-1-benzofuran-3-ylideneamino] dodecanoate.
What is the SMILES notation for [(Z)-1-benzofuran-3-ylideneamino] dodecanoate?
The canonical SMILES for [(Z)-1-benzofuran-3-ylideneamino] dodecanoate is CCCCCCCCCCCC(=O)O/N=C1\COc2ccccc21.
What is the InChIKey of [(Z)-1-benzofuran-3-ylideneamino] dodecanoate?
The InChIKey is UNJHIJPXTNTIHW-DYTRJAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-2-3-4-5-6-7-8-9-10-15-20(22)24-21-18-16-23-19-14-12-11-13-17(18)19/h11-14H,2-10,15-16H2,1H3/b21-18+.
What are the key properties of [(Z)-1-benzofuran-3-ylideneamino] dodecanoate?
[(Z)-1-benzofuran-3-ylideneamino] dodecanoate has a molecular weight of 331.46 g/mol, XLogP of 5.25, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-benzofuran-3-ylideneamino] dodecanoate is sourced from PubChem (CID 118730980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).