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

C20H17BrO2 — CID 127049329

IUPAC[(3E)-3-[(4-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone
SMILESO=C(C1=C(O)/C(=C/c2ccc(Br)cc2)CCC1)c1ccccc1
InChIInChI=1S/C20H17BrO2/c21-17-11-9-14(10-12-17)13-16-7-4-8-18(20(16)23)19(22)15-5-2-1-3-6-15/h1-3,5-6,9-13,23H,4,7-8H2/b16-13+
InChIKeyRFXVZAHZWUGKKR-DTQAZKPQSA-N
MW369.26 g/mol
LogP5.71
Rot. Bonds3

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

[(3E)-3-[(4-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone (PubChem CID 127049329) has the molecular formula C20H17BrO2 and a molecular weight of 369.26 g/mol. Its IUPAC name is [(3E)-3-[(4-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3E)-3-[(4-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone
PubChem CID127049329
Molecular FormulaC20H17BrO2
Molecular Weight369.26 g/mol
Exact Mass368.04
IUPAC Name[(3E)-3-[(4-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone
SMILESO=C(C1=C(O)/C(=C/c2ccc(Br)cc2)CCC1)c1ccccc1
InChIInChI=1S/C20H17BrO2/c21-17-11-9-14(10-12-17)13-16-7-4-8-18(20(16)23)19(22)15-5-2-1-3-6-15/h1-3,5-6,9-13,23H,4,7-8H2/b16-13+
InChIKeyRFXVZAHZWUGKKR-DTQAZKPQSA-N
XLogP5.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.26
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3E)-3-[(4-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone?
The IUPAC name of [(3E)-3-[(4-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone (CID 127049329) is [(3E)-3-[(4-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone.
What is the SMILES notation for [(3E)-3-[(4-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone?
The canonical SMILES for [(3E)-3-[(4-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone is O=C(C1=C(O)/C(=C/c2ccc(Br)cc2)CCC1)c1ccccc1.
What is the InChIKey of [(3E)-3-[(4-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone?
The InChIKey is RFXVZAHZWUGKKR-DTQAZKPQSA-N. The full InChI is InChI=1S/C20H17BrO2/c21-17-11-9-14(10-12-17)13-16-7-4-8-18(20(16)23)19(22)15-5-2-1-3-6-15/h1-3,5-6,9-13,23H,4,7-8H2/b16-13+.
What are the key properties of [(3E)-3-[(4-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone?
[(3E)-3-[(4-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone has a molecular weight of 369.26 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-[(4-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone is sourced from PubChem (CID 127049329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).