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

C20H16Br2O2 — CID 127049330

IUPAC[(3E)-3-[(3,4-dibromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone
SMILESO=C(C1=C(O)/C(=C/c2ccc(Br)c(Br)c2)CCC1)c1ccccc1
InChIInChI=1S/C20H16Br2O2/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+
InChIKeyKIRRTPKBOLERKC-RVDMUPIBSA-N
MW448.15 g/mol
LogP6.47
Rot. Bonds3

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

[(3E)-3-[(3,4-dibromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone (PubChem CID 127049330) has the molecular formula C20H16Br2O2 and a molecular weight of 448.15 g/mol. Its IUPAC name is [(3E)-3-[(3,4-dibromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3E)-3-[(3,4-dibromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone
PubChem CID127049330
Molecular FormulaC20H16Br2O2
Molecular Weight448.15 g/mol
Exact Mass445.95
IUPAC Name[(3E)-3-[(3,4-dibromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone
SMILESO=C(C1=C(O)/C(=C/c2ccc(Br)c(Br)c2)CCC1)c1ccccc1
InChIInChI=1S/C20H16Br2O2/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+
InChIKeyKIRRTPKBOLERKC-RVDMUPIBSA-N
XLogP6.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.15
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

CID 127049329
CID 127049329
CID 127050582
CID 127050582
CID 6450732
CID 6450732
CID 502600
CID 502600
CID 44370260
CID 44370260
CID 273277
CID 273277
CID 344347
CID 344347
CID 129794400
CID 129794400
CID 129874090
CID 129874090
CID 139094969
CID 139094969
CID 164671201
CID 164671201
CID 164685558
CID 164685558

Frequently Asked Questions

What is the IUPAC name of [(3E)-3-[(3,4-dibromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone?
The IUPAC name of [(3E)-3-[(3,4-dibromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone (CID 127049330) is [(3E)-3-[(3,4-dibromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone.
What is the SMILES notation for [(3E)-3-[(3,4-dibromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone?
The canonical SMILES for [(3E)-3-[(3,4-dibromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone is O=C(C1=C(O)/C(=C/c2ccc(Br)c(Br)c2)CCC1)c1ccccc1.
What is the InChIKey of [(3E)-3-[(3,4-dibromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone?
The InChIKey is KIRRTPKBOLERKC-RVDMUPIBSA-N. The full InChI is InChI=1S/C20H16Br2O2/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-dibromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone?
[(3E)-3-[(3,4-dibromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone has a molecular weight of 448.15 g/mol, XLogP of 6.47, 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-dibromophenyl)methylidene]-2-hydroxycyclohexen-1-yl]-phenylmethanone is sourced from PubChem (CID 127049330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).