(4-benzamidophenyl) (E)-7-(3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)hept-5-enoate

C25H27NO5 — CID 88753959

IUPAC(4-benzamidophenyl) (E)-7-(3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)hept-5-enoate
SMILESO=C(CCC/C=C/CC1C(O)CC2OC21)Oc1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H27NO5/c27-21-16-22-24(31-22)20(21)10-6-1-2-7-11-23(28)30-19-14-12-18(13-15-19)26-25(29)17-8-4-3-5-9-17/h1,3-6,8-9,12-15,20-22,24,27H,2,7,10-11,16H2,(H,26,29)/b6-1+
InChIKeySBTHUKKYXMMFJI-LZCJLJQNSA-N
MW421.49 g/mol
LogP4.11
Rot. Bonds9

About (4-benzamidophenyl) (E)-7-(3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)hept-5-enoate

(4-benzamidophenyl) (E)-7-(3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)hept-5-enoate (PubChem CID 88753959) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is (4-benzamidophenyl) (E)-7-(3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)hept-5-enoate.

Molecular Properties

Compound Name(4-benzamidophenyl) (E)-7-(3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)hept-5-enoate
PubChem CID88753959
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name(4-benzamidophenyl) (E)-7-(3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)hept-5-enoate
SMILESO=C(CCC/C=C/CC1C(O)CC2OC21)Oc1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C25H27NO5/c27-21-16-22-24(31-22)20(21)10-6-1-2-7-11-23(28)30-19-14-12-18(13-15-19)26-25(29)17-8-4-3-5-9-17/h1,3-6,8-9,12-15,20-22,24,27H,2,7,10-11,16H2,(H,26,29)/b6-1+
InChIKeySBTHUKKYXMMFJI-LZCJLJQNSA-N
XLogP4.11
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[5-[4-[(4-benzamidobenzoyl)amino]phenoxy]-5-oxopentyl]-triphenylphosphanium
CID 88754434
methyl (Z)-7-[(2R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-oxo-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 6434686
(E)-7-[3,5-dihydroxy-2-(phenylcarbamoyloxymethyl)cyclopentyl]hept-5-enoic acid
CID 22613240
(4-benzamidophenyl) benzoate
CID 569583
(4-benzamidophenyl) (Z)-7-[(1S,2S,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(oxan-2-yloxy)-3-phenoxypropoxy]cyclopentyl]hept-4-enoate
CID 70391732
(4-benzamidophenyl) 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 55684802
(4-acetamidophenyl) (Z)-7-[(1R,2R,3R)-3-hydroxy-2-(2-hydroxy-3-phenoxypropoxy)-5-oxocyclopentyl]hept-5-enoate
CID 70377877
(4-benzamidophenyl) acetate
CID 34734144
N,N'-bis(4-benzamidophenyl)hexanediamide
CID 17235924
[4-[(3-methylbenzoyl)amino]phenyl] 5-oxohexanoate
CID 9455607
(4-benzamidophenyl) 3-(3-fluorophenyl)propanoate
CID 34465464
(4-benzamidophenyl) 3-(4-fluorophenyl)sulfanylpropanoate
CID 35611048

Frequently Asked Questions

What is the IUPAC name of (4-benzamidophenyl) (E)-7-(3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)hept-5-enoate?
The IUPAC name of (4-benzamidophenyl) (E)-7-(3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)hept-5-enoate (CID 88753959) is (4-benzamidophenyl) (E)-7-(3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)hept-5-enoate.
What is the SMILES notation for (4-benzamidophenyl) (E)-7-(3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)hept-5-enoate?
The canonical SMILES for (4-benzamidophenyl) (E)-7-(3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)hept-5-enoate is O=C(CCC/C=C/CC1C(O)CC2OC21)Oc1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of (4-benzamidophenyl) (E)-7-(3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)hept-5-enoate?
The InChIKey is SBTHUKKYXMMFJI-LZCJLJQNSA-N. The full InChI is InChI=1S/C25H27NO5/c27-21-16-22-24(31-22)20(21)10-6-1-2-7-11-23(28)30-19-14-12-18(13-15-19)26-25(29)17-8-4-3-5-9-17/h1,3-6,8-9,12-15,20-22,24,27H,2,7,10-11,16H2,(H,26,29)/b6-1+.
What are the key properties of (4-benzamidophenyl) (E)-7-(3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)hept-5-enoate?
(4-benzamidophenyl) (E)-7-(3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)hept-5-enoate has a molecular weight of 421.49 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzamidophenyl) (E)-7-(3-hydroxy-6-oxabicyclo[3.1.0]hexan-2-yl)hept-5-enoate is sourced from PubChem (CID 88753959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).