(1R,2E)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hepta-2,6-dien-1-ol

C16H19NO2 — CID 15479532

IUPAC(1R,2E)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hepta-2,6-dien-1-ol
SMILESC=CCC/C=C/[C@@H](O)[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C16H19NO2/c1-2-3-4-8-11-15(18)14-12-19-16(17-14)13-9-6-5-7-10-13/h2,5-11,14-15,18H,1,3-4,12H2/b11-8+/t14-,15+/m0/s1
InChIKeyBXSAORRGQRXLLO-QBKVNLCDSA-N
MW257.33 g/mol
LogP2.72
Rot. Bonds6

About (1R,2E)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hepta-2,6-dien-1-ol

(1R,2E)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hepta-2,6-dien-1-ol (PubChem CID 15479532) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (1R,2E)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hepta-2,6-dien-1-ol.

Molecular Properties

Compound Name(1R,2E)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hepta-2,6-dien-1-ol
PubChem CID15479532
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(1R,2E)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hepta-2,6-dien-1-ol
SMILESC=CCC/C=C/[C@@H](O)[C@@H]1COC(c2ccccc2)=N1
InChIInChI=1S/C16H19NO2/c1-2-3-4-8-11-15(18)14-12-19-16(17-14)13-9-6-5-7-10-13/h2,5-11,14-15,18H,1,3-4,12H2/b11-8+/t14-,15+/m0/s1
InChIKeyBXSAORRGQRXLLO-QBKVNLCDSA-N
XLogP2.72
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2E)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hepta-2,6-dien-1-ol with MolForge

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Related Compounds

2-Phenyl-2-oxazoline
CID 244030
4,4-Bis(hydroxymethyl)-2-phenyl-2-oxazoline
CID 254960
(4-Methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methanol
CID 226853
Nocazoline A
CID 136099212
(4S,5S)-(-)-2-Ethyl-5-phenyl-2-oxazoline-4-methanol
CID 11041893
Mls002667700
CID 244135
[(4S,5S)-2-(4-Bromo-phenyl)-5-vinyl-4,5-dihydro-oxazol-4-yl]-methanol
CID 9993891
((4S,5S)-2-Benzyl-5-vinyl-4,5-dihydro-oxazol-4-yl)-methanol
CID 10262798
[(4S,5S)-2-((Z)-4-Phenyl-buta-1,3-dienyl)-5-vinyl-4,5-dihydro-oxazol-4-yl]-methanol
CID 44394681
(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylic Acid
CID 11218129
2-Phenyl-4,5-dihydro-oxazole-4-carboxylic acid
CID 22220877
(4S,5S)-5-methyl-2-phenyl-4,5-dihydrooxazole-4-carboxylic acid
CID 46889284

Frequently Asked Questions

What is the IUPAC name of (1R,2E)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hepta-2,6-dien-1-ol?
The IUPAC name of (1R,2E)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hepta-2,6-dien-1-ol (CID 15479532) is (1R,2E)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hepta-2,6-dien-1-ol.
What is the SMILES notation for (1R,2E)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hepta-2,6-dien-1-ol?
The canonical SMILES for (1R,2E)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hepta-2,6-dien-1-ol is C=CCC/C=C/[C@@H](O)[C@@H]1COC(c2ccccc2)=N1.
What is the InChIKey of (1R,2E)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hepta-2,6-dien-1-ol?
The InChIKey is BXSAORRGQRXLLO-QBKVNLCDSA-N. The full InChI is InChI=1S/C16H19NO2/c1-2-3-4-8-11-15(18)14-12-19-16(17-14)13-9-6-5-7-10-13/h2,5-11,14-15,18H,1,3-4,12H2/b11-8+/t14-,15+/m0/s1.
What are the key properties of (1R,2E)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hepta-2,6-dien-1-ol?
(1R,2E)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hepta-2,6-dien-1-ol has a molecular weight of 257.33 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hepta-2,6-dien-1-ol is sourced from PubChem (CID 15479532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).