[(3S)-2-hydroxy-5-oxo-3-(prop-2-enoxycarbonylamino)hexyl] 3-phenoxybenzoate

C23H25NO7 — CID 59947802

IUPAC[(3S)-2-hydroxy-5-oxo-3-(prop-2-enoxycarbonylamino)hexyl] 3-phenoxybenzoate
SMILESC=CCOC(=O)N[C@@H](CC(C)=O)C(O)COC(=O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H25NO7/c1-3-12-29-23(28)24-20(13-16(2)25)21(26)15-30-22(27)17-8-7-11-19(14-17)31-18-9-5-4-6-10-18/h3-11,14,20-21,26H,1,12-13,15H2,2H3,(H,24,28)/t20-,21?/m0/s1
InChIKeyGUBNAZHEJIWEQR-BGERDNNASA-N
MW427.45 g/mol
LogP3.26
Rot. Bonds11

About [(3S)-2-hydroxy-5-oxo-3-(prop-2-enoxycarbonylamino)hexyl] 3-phenoxybenzoate

[(3S)-2-hydroxy-5-oxo-3-(prop-2-enoxycarbonylamino)hexyl] 3-phenoxybenzoate (PubChem CID 59947802) has the molecular formula C23H25NO7 and a molecular weight of 427.45 g/mol. Its IUPAC name is [(3S)-2-hydroxy-5-oxo-3-(prop-2-enoxycarbonylamino)hexyl] 3-phenoxybenzoate.

Molecular Properties

Compound Name[(3S)-2-hydroxy-5-oxo-3-(prop-2-enoxycarbonylamino)hexyl] 3-phenoxybenzoate
PubChem CID59947802
Molecular FormulaC23H25NO7
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Name[(3S)-2-hydroxy-5-oxo-3-(prop-2-enoxycarbonylamino)hexyl] 3-phenoxybenzoate
SMILESC=CCOC(=O)N[C@@H](CC(C)=O)C(O)COC(=O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C23H25NO7/c1-3-12-29-23(28)24-20(13-16(2)25)21(26)15-30-22(27)17-8-7-11-19(14-17)31-18-9-5-4-6-10-18/h3-11,14,20-21,26H,1,12-13,15H2,2H3,(H,24,28)/t20-,21?/m0/s1
InChIKeyGUBNAZHEJIWEQR-BGERDNNASA-N
XLogP3.26
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-2-hydroxy-5-oxo-3-(prop-2-enoxycarbonylamino)hexyl] 3-phenoxybenzoate?
The IUPAC name of [(3S)-2-hydroxy-5-oxo-3-(prop-2-enoxycarbonylamino)hexyl] 3-phenoxybenzoate (CID 59947802) is [(3S)-2-hydroxy-5-oxo-3-(prop-2-enoxycarbonylamino)hexyl] 3-phenoxybenzoate.
What is the SMILES notation for [(3S)-2-hydroxy-5-oxo-3-(prop-2-enoxycarbonylamino)hexyl] 3-phenoxybenzoate?
The canonical SMILES for [(3S)-2-hydroxy-5-oxo-3-(prop-2-enoxycarbonylamino)hexyl] 3-phenoxybenzoate is C=CCOC(=O)N[C@@H](CC(C)=O)C(O)COC(=O)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [(3S)-2-hydroxy-5-oxo-3-(prop-2-enoxycarbonylamino)hexyl] 3-phenoxybenzoate?
The InChIKey is GUBNAZHEJIWEQR-BGERDNNASA-N. The full InChI is InChI=1S/C23H25NO7/c1-3-12-29-23(28)24-20(13-16(2)25)21(26)15-30-22(27)17-8-7-11-19(14-17)31-18-9-5-4-6-10-18/h3-11,14,20-21,26H,1,12-13,15H2,2H3,(H,24,28)/t20-,21?/m0/s1.
What are the key properties of [(3S)-2-hydroxy-5-oxo-3-(prop-2-enoxycarbonylamino)hexyl] 3-phenoxybenzoate?
[(3S)-2-hydroxy-5-oxo-3-(prop-2-enoxycarbonylamino)hexyl] 3-phenoxybenzoate has a molecular weight of 427.45 g/mol, XLogP of 3.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-hydroxy-5-oxo-3-(prop-2-enoxycarbonylamino)hexyl] 3-phenoxybenzoate is sourced from PubChem (CID 59947802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).