1-[(3Z,5E,7E,9E)-5,10-dimethyl-8-phenyl-2-(trifluoromethyl)-2H-oxecin-3-yl]-3-methoxyprop-2-en-1-ol

C22H23F3O3 — CID 142190534

IUPAC1-[(3Z,5E,7E,9E)-5,10-dimethyl-8-phenyl-2-(trifluoromethyl)-2H-oxecin-3-yl]-3-methoxyprop-2-en-1-ol
SMILESCOC=CC(O)/C1=C/C(C)=C/C=C(c2ccccc2)\C=C(/C)OC1C(F)(F)F
InChIInChI=1S/C22H23F3O3/c1-15-9-10-18(17-7-5-4-6-8-17)14-16(2)28-21(22(23,24)25)19(13-15)20(26)11-12-27-3/h4-14,20-21,26H,1-3H3/b12-11?,15-9+,16-14+,18-10+,19-13-
InChIKeyMSESNLOZUOYNSH-WQDWVKGJSA-N
MW392.42 g/mol
LogP5.33
Rot. Bonds4

About 1-[(3Z,5E,7E,9E)-5,10-dimethyl-8-phenyl-2-(trifluoromethyl)-2H-oxecin-3-yl]-3-methoxyprop-2-en-1-ol

1-[(3Z,5E,7E,9E)-5,10-dimethyl-8-phenyl-2-(trifluoromethyl)-2H-oxecin-3-yl]-3-methoxyprop-2-en-1-ol (PubChem CID 142190534) has the molecular formula C22H23F3O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 1-[(3Z,5E,7E,9E)-5,10-dimethyl-8-phenyl-2-(trifluoromethyl)-2H-oxecin-3-yl]-3-methoxyprop-2-en-1-ol.

Molecular Properties

Compound Name1-[(3Z,5E,7E,9E)-5,10-dimethyl-8-phenyl-2-(trifluoromethyl)-2H-oxecin-3-yl]-3-methoxyprop-2-en-1-ol
PubChem CID142190534
Molecular FormulaC22H23F3O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name1-[(3Z,5E,7E,9E)-5,10-dimethyl-8-phenyl-2-(trifluoromethyl)-2H-oxecin-3-yl]-3-methoxyprop-2-en-1-ol
SMILESCOC=CC(O)/C1=C/C(C)=C/C=C(c2ccccc2)\C=C(/C)OC1C(F)(F)F
InChIInChI=1S/C22H23F3O3/c1-15-9-10-18(17-7-5-4-6-8-17)14-16(2)28-21(22(23,24)25)19(13-15)20(26)11-12-27-3/h4-14,20-21,26H,1-3H3/b12-11?,15-9+,16-14+,18-10+,19-13-
InChIKeyMSESNLOZUOYNSH-WQDWVKGJSA-N
XLogP5.33
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.42
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

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(E)-4,4-difluoro-1-phenyldec-1-en-3-ol
CID 134948280
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CID 166437571
(E)-6,6-difluoro-5-methyl-1-phenylhept-4-en-3-ol
CID 11536037
(E)-6,6-difluoro-5-methyl-1-phenyldec-4-en-3-ol
CID 12038416
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CID 101353755
(2R,4R,6S)-2-ethenyl-4-methyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxan-4-ol
CID 101353768

Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,5E,7E,9E)-5,10-dimethyl-8-phenyl-2-(trifluoromethyl)-2H-oxecin-3-yl]-3-methoxyprop-2-en-1-ol?
The IUPAC name of 1-[(3Z,5E,7E,9E)-5,10-dimethyl-8-phenyl-2-(trifluoromethyl)-2H-oxecin-3-yl]-3-methoxyprop-2-en-1-ol (CID 142190534) is 1-[(3Z,5E,7E,9E)-5,10-dimethyl-8-phenyl-2-(trifluoromethyl)-2H-oxecin-3-yl]-3-methoxyprop-2-en-1-ol.
What is the SMILES notation for 1-[(3Z,5E,7E,9E)-5,10-dimethyl-8-phenyl-2-(trifluoromethyl)-2H-oxecin-3-yl]-3-methoxyprop-2-en-1-ol?
The canonical SMILES for 1-[(3Z,5E,7E,9E)-5,10-dimethyl-8-phenyl-2-(trifluoromethyl)-2H-oxecin-3-yl]-3-methoxyprop-2-en-1-ol is COC=CC(O)/C1=C/C(C)=C/C=C(c2ccccc2)\C=C(/C)OC1C(F)(F)F.
What is the InChIKey of 1-[(3Z,5E,7E,9E)-5,10-dimethyl-8-phenyl-2-(trifluoromethyl)-2H-oxecin-3-yl]-3-methoxyprop-2-en-1-ol?
The InChIKey is MSESNLOZUOYNSH-WQDWVKGJSA-N. The full InChI is InChI=1S/C22H23F3O3/c1-15-9-10-18(17-7-5-4-6-8-17)14-16(2)28-21(22(23,24)25)19(13-15)20(26)11-12-27-3/h4-14,20-21,26H,1-3H3/b12-11?,15-9+,16-14+,18-10+,19-13-.
What are the key properties of 1-[(3Z,5E,7E,9E)-5,10-dimethyl-8-phenyl-2-(trifluoromethyl)-2H-oxecin-3-yl]-3-methoxyprop-2-en-1-ol?
1-[(3Z,5E,7E,9E)-5,10-dimethyl-8-phenyl-2-(trifluoromethyl)-2H-oxecin-3-yl]-3-methoxyprop-2-en-1-ol has a molecular weight of 392.42 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5E,7E,9E)-5,10-dimethyl-8-phenyl-2-(trifluoromethyl)-2H-oxecin-3-yl]-3-methoxyprop-2-en-1-ol is sourced from PubChem (CID 142190534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).