1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclopenten-1-yl]-2,2,2-trifluoroethanone

C16H15F3O4 — CID 6152065

IUPAC1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclopenten-1-yl]-2,2,2-trifluoroethanone
SMILESCCOc1cc(/C=C2\CCC(C(=O)C(F)(F)F)=C2O)ccc1O
InChIInChI=1S/C16H15F3O4/c1-2-23-13-8-9(3-6-12(13)20)7-10-4-5-11(14(10)21)15(22)16(17,18)19/h3,6-8,20-21H,2,4-5H2,1H3/b10-7+
InChIKeyMHLHEGJOFOFTBX-JXMROGBWSA-N
MW328.29 g/mol
LogP3.91
Rot. Bonds4

About 1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclopenten-1-yl]-2,2,2-trifluoroethanone

1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclopenten-1-yl]-2,2,2-trifluoroethanone (PubChem CID 6152065) has the molecular formula C16H15F3O4 and a molecular weight of 328.29 g/mol. Its IUPAC name is 1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclopenten-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclopenten-1-yl]-2,2,2-trifluoroethanone
PubChem CID6152065
Molecular FormulaC16H15F3O4
Molecular Weight328.29 g/mol
Exact Mass328.09
IUPAC Name1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclopenten-1-yl]-2,2,2-trifluoroethanone
SMILESCCOc1cc(/C=C2\CCC(C(=O)C(F)(F)F)=C2O)ccc1O
InChIInChI=1S/C16H15F3O4/c1-2-23-13-8-9(3-6-12(13)20)7-10-4-5-11(14(10)21)15(22)16(17,18)19/h3,6-8,20-21H,2,4-5H2,1H3/b10-7+
InChIKeyMHLHEGJOFOFTBX-JXMROGBWSA-N
XLogP3.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclohexen-1-yl]-2,2,2-trifluoroethanone
CID 900696
2-ethoxy-4-[(Z)-3,3,3-trifluoro-2-(trifluoromethylsulfonyl)prop-1-enyl]phenol
CID 118400665
(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one
CID 9447281
3-ethoxy-4-hydroxybenzaldehyde;formic acid
CID 175904717
3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 50887631
(3E,5E)-1-benzyl-3,5-bis[(3-ethoxy-4-hydroxyphenyl)methylidene]piperidin-4-one
CID 6280495
ethyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135545596
(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enal
CID 82362855
but-3-enoic acid;3-ethoxy-4-hydroxybenzaldehyde
CID 174907200
2-ethoxy-4-[(Z)-hydroxyiminomethyl]phenol
CID 135832909
4-(2,2-dichloroethenyl)-2-ethoxyphenol
CID 87569986
ethyl (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-methylprop-2-enoate
CID 86626101

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclopenten-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclopenten-1-yl]-2,2,2-trifluoroethanone (CID 6152065) is 1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclopenten-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclopenten-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclopenten-1-yl]-2,2,2-trifluoroethanone is CCOc1cc(/C=C2\CCC(C(=O)C(F)(F)F)=C2O)ccc1O.
What is the InChIKey of 1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclopenten-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is MHLHEGJOFOFTBX-JXMROGBWSA-N. The full InChI is InChI=1S/C16H15F3O4/c1-2-23-13-8-9(3-6-12(13)20)7-10-4-5-11(14(10)21)15(22)16(17,18)19/h3,6-8,20-21H,2,4-5H2,1H3/b10-7+.
What are the key properties of 1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclopenten-1-yl]-2,2,2-trifluoroethanone?
1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclopenten-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 328.29 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-3-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-hydroxycyclopenten-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 6152065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).