1-methyl-3-[(1E,3E)-3-(3-methylphenoxy)-1-[(2S)-1,1,1-trifluoropropan-2-yl]penta-1,3-dienoxy]benzene

C22H23F3O2 — CID 154531957

IUPAC1-methyl-3-[(1E,3E)-3-(3-methylphenoxy)-1-[(2S)-1,1,1-trifluoropropan-2-yl]penta-1,3-dienoxy]benzene
SMILESC/C=C(\C=C(\Oc1cccc(C)c1)[C@H](C)C(F)(F)F)Oc1cccc(C)c1
InChIInChI=1S/C22H23F3O2/c1-5-18(26-19-10-6-8-15(2)12-19)14-21(17(4)22(23,24)25)27-20-11-7-9-16(3)13-20/h5-14,17H,1-4H3/b18-5+,21-14+/t17-/m0/s1
InChIKeyQMJOGYILTKOOHA-JVSQDXIDSA-N
MW376.42 g/mol
LogP6.75
Rot. Bonds6

About 1-methyl-3-[(1E,3E)-3-(3-methylphenoxy)-1-[(2S)-1,1,1-trifluoropropan-2-yl]penta-1,3-dienoxy]benzene

1-methyl-3-[(1E,3E)-3-(3-methylphenoxy)-1-[(2S)-1,1,1-trifluoropropan-2-yl]penta-1,3-dienoxy]benzene (PubChem CID 154531957) has the molecular formula C22H23F3O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-methyl-3-[(1E,3E)-3-(3-methylphenoxy)-1-[(2S)-1,1,1-trifluoropropan-2-yl]penta-1,3-dienoxy]benzene.

Molecular Properties

Compound Name1-methyl-3-[(1E,3E)-3-(3-methylphenoxy)-1-[(2S)-1,1,1-trifluoropropan-2-yl]penta-1,3-dienoxy]benzene
PubChem CID154531957
Molecular FormulaC22H23F3O2
Molecular Weight376.42 g/mol
Exact Mass376.17
IUPAC Name1-methyl-3-[(1E,3E)-3-(3-methylphenoxy)-1-[(2S)-1,1,1-trifluoropropan-2-yl]penta-1,3-dienoxy]benzene
SMILESC/C=C(\C=C(\Oc1cccc(C)c1)[C@H](C)C(F)(F)F)Oc1cccc(C)c1
InChIInChI=1S/C22H23F3O2/c1-5-18(26-19-10-6-8-15(2)12-19)14-21(17(4)22(23,24)25)27-20-11-7-9-16(3)13-20/h5-14,17H,1-4H3/b18-5+,21-14+/t17-/m0/s1
InChIKeyQMJOGYILTKOOHA-JVSQDXIDSA-N
XLogP6.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1Z,3E)-N-methyl-3-(3-methylphenoxy)penta-1,3-dien-1-amine
CID 142985984
(3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 532724
(3-methylphenyl) 4-methylpentanoate
CID 78776851
ethene;1-methyl-3-[(3Z)-penta-1,3-dien-2-yl]oxybenzene
CID 142857117
1-(1,1,2,3,3,3-hexafluoropropoxy)-3-methylbenzene
CID 152766839
ethane;1-methyl-3-(trifluoromethoxy)benzene
CID 142064343
ethene;(3-methylphenyl) prop-2-enoate
CID 161018707
(3-methylphenyl) 3-aminopropanoate
CID 82111471
(2Z)-2-(methylideneamino)-4-(3-methylphenoxy)penta-2,4-dienamide
CID 142007343
(Z)-3-(4-bromophenyl)-2-(3-methylphenoxy)prop-2-enamide
CID 132592839
(3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
CID 91737832
3-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyaniline
CID 142867321

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(1E,3E)-3-(3-methylphenoxy)-1-[(2S)-1,1,1-trifluoropropan-2-yl]penta-1,3-dienoxy]benzene?
The IUPAC name of 1-methyl-3-[(1E,3E)-3-(3-methylphenoxy)-1-[(2S)-1,1,1-trifluoropropan-2-yl]penta-1,3-dienoxy]benzene (CID 154531957) is 1-methyl-3-[(1E,3E)-3-(3-methylphenoxy)-1-[(2S)-1,1,1-trifluoropropan-2-yl]penta-1,3-dienoxy]benzene.
What is the SMILES notation for 1-methyl-3-[(1E,3E)-3-(3-methylphenoxy)-1-[(2S)-1,1,1-trifluoropropan-2-yl]penta-1,3-dienoxy]benzene?
The canonical SMILES for 1-methyl-3-[(1E,3E)-3-(3-methylphenoxy)-1-[(2S)-1,1,1-trifluoropropan-2-yl]penta-1,3-dienoxy]benzene is C/C=C(\C=C(\Oc1cccc(C)c1)[C@H](C)C(F)(F)F)Oc1cccc(C)c1.
What is the InChIKey of 1-methyl-3-[(1E,3E)-3-(3-methylphenoxy)-1-[(2S)-1,1,1-trifluoropropan-2-yl]penta-1,3-dienoxy]benzene?
The InChIKey is QMJOGYILTKOOHA-JVSQDXIDSA-N. The full InChI is InChI=1S/C22H23F3O2/c1-5-18(26-19-10-6-8-15(2)12-19)14-21(17(4)22(23,24)25)27-20-11-7-9-16(3)13-20/h5-14,17H,1-4H3/b18-5+,21-14+/t17-/m0/s1.
What are the key properties of 1-methyl-3-[(1E,3E)-3-(3-methylphenoxy)-1-[(2S)-1,1,1-trifluoropropan-2-yl]penta-1,3-dienoxy]benzene?
1-methyl-3-[(1E,3E)-3-(3-methylphenoxy)-1-[(2S)-1,1,1-trifluoropropan-2-yl]penta-1,3-dienoxy]benzene has a molecular weight of 376.42 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1E,3E)-3-(3-methylphenoxy)-1-[(2S)-1,1,1-trifluoropropan-2-yl]penta-1,3-dienoxy]benzene is sourced from PubChem (CID 154531957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).