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

C20H17BrO2 — CID 127050582

IUPAC[(3E)-3-[(2-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone
SMILESO=C(C1=C(O)/C(=C/c2ccccc2Br)CCC1)c1ccccc1
InChIInChI=1S/C20H17BrO2/c21-18-12-5-4-9-15(18)13-16-10-6-11-17(20(16)23)19(22)14-7-2-1-3-8-14/h1-5,7-9,12-13,23H,6,10-11H2/b16-13+
InChIKeyDGSBSZCEDIDSPQ-DTQAZKPQSA-N
MW369.26 g/mol
LogP5.71
Rot. Bonds3

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

[(3E)-3-[(2-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone (PubChem CID 127050582) has the molecular formula C20H17BrO2 and a molecular weight of 369.26 g/mol. Its IUPAC name is [(3E)-3-[(2-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3E)-3-[(2-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone
PubChem CID127050582
Molecular FormulaC20H17BrO2
Molecular Weight369.26 g/mol
Exact Mass368.04
IUPAC Name[(3E)-3-[(2-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone
SMILESO=C(C1=C(O)/C(=C/c2ccccc2Br)CCC1)c1ccccc1
InChIInChI=1S/C20H17BrO2/c21-18-12-5-4-9-15(18)13-16-10-6-11-17(20(16)23)19(22)14-7-2-1-3-8-14/h1-5,7-9,12-13,23H,6,10-11H2/b16-13+
InChIKeyDGSBSZCEDIDSPQ-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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Related Compounds

2-Bromobenzophenone
CID 2735534
[(3E)-3-[(3-fluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone
CID 122185130
[(3E)-2-hydroxy-3-[(3-methylphenyl)methylidene]cyclohexen-1-yl]-phenylmethanone
CID 127048330
[(3E)-2-hydroxy-3-[(4-methylphenyl)methylidene]cyclohexen-1-yl]-phenylmethanone
CID 127048331
[(3E)-3-[(4-fluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone
CID 127048628
[(3E)-3-[(4-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone
CID 127049329
[(3E)-3-[(3,4-dibromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone
CID 127049330
[(3E)-3-[(2-fluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone
CID 127050580
[(3E)-3-[(3,4-difluorophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone
CID 127050581
(E)-5-(2-bromophenyl)-1-phenylpent-2-en-1-one
CID 162648761
2-[3-(4-Bromophenyl)propyl]-3-hydroxy-naphthalene-1,4-dione
CID 502600
(2E,6Z)-2-benzylidene-6-[(E)-1-hydroxy-3-phenyl-prop-2-enylidene]cyclohexanone
CID 44443397

Frequently Asked Questions

What is the IUPAC name of [(3E)-3-[(2-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone?
The IUPAC name of [(3E)-3-[(2-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone (CID 127050582) is [(3E)-3-[(2-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone.
What is the SMILES notation for [(3E)-3-[(2-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone?
The canonical SMILES for [(3E)-3-[(2-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone is O=C(C1=C(O)/C(=C/c2ccccc2Br)CCC1)c1ccccc1.
What is the InChIKey of [(3E)-3-[(2-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone?
The InChIKey is DGSBSZCEDIDSPQ-DTQAZKPQSA-N. The full InChI is InChI=1S/C20H17BrO2/c21-18-12-5-4-9-15(18)13-16-10-6-11-17(20(16)23)19(22)14-7-2-1-3-8-14/h1-5,7-9,12-13,23H,6,10-11H2/b16-13+.
What are the key properties of [(3E)-3-[(2-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone?
[(3E)-3-[(2-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-[(2-bromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone is sourced from PubChem (CID 127050582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).