[(3E)-3-[(3,4-difluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone

C20H16F2O2 — CID 127050581

IUPAC[(3E)-3-[(3,4-difluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone
SMILESO=C(C1=C(O)/C(=C/c2ccc(F)c(F)c2)CCC1)c1ccccc1
InChIInChI=1S/C20H16F2O2/c21-17-10-9-13(12-18(17)22)11-15-7-4-8-16(20(15)24)19(23)14-5-2-1-3-6-14/h1-3,5-6,9-12,24H,4,7-8H2/b15-11+
InChIKeyNDNRJMULDFZQSL-RVDMUPIBSA-N
MW326.34 g/mol
LogP5.23
Rot. Bonds3

About [(3E)-3-[(3,4-difluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone

[(3E)-3-[(3,4-difluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone (PubChem CID 127050581) has the molecular formula C20H16F2O2 and a molecular weight of 326.34 g/mol. Its IUPAC name is [(3E)-3-[(3,4-difluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3E)-3-[(3,4-difluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone
PubChem CID127050581
Molecular FormulaC20H16F2O2
Molecular Weight326.34 g/mol
Exact Mass326.11
IUPAC Name[(3E)-3-[(3,4-difluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone
SMILESO=C(C1=C(O)/C(=C/c2ccc(F)c(F)c2)CCC1)c1ccccc1
InChIInChI=1S/C20H16F2O2/c21-17-10-9-13(12-18(17)22)11-15-7-4-8-16(20(15)24)19(23)14-5-2-1-3-6-14/h1-3,5-6,9-12,24H,4,7-8H2/b15-11+
InChIKeyNDNRJMULDFZQSL-RVDMUPIBSA-N
XLogP5.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.34
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3E)-3-[(3,4-difluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone?
The IUPAC name of [(3E)-3-[(3,4-difluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone (CID 127050581) is [(3E)-3-[(3,4-difluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone.
What is the SMILES notation for [(3E)-3-[(3,4-difluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone?
The canonical SMILES for [(3E)-3-[(3,4-difluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone is O=C(C1=C(O)/C(=C/c2ccc(F)c(F)c2)CCC1)c1ccccc1.
What is the InChIKey of [(3E)-3-[(3,4-difluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone?
The InChIKey is NDNRJMULDFZQSL-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H16F2O2/c21-17-10-9-13(12-18(17)22)11-15-7-4-8-16(20(15)24)19(23)14-5-2-1-3-6-14/h1-3,5-6,9-12,24H,4,7-8H2/b15-11+.
What are the key properties of [(3E)-3-[(3,4-difluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone?
[(3E)-3-[(3,4-difluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone has a molecular weight of 326.34 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-[(3,4-difluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone is sourced from PubChem (CID 127050581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).