2-[(2-bromophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one

C19H19BrO4 — CID 154732323

IUPAC2-[(2-bromophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)c1ccccc1Br
InChIInChI=1S/C19H19BrO4/c20-12-6-2-1-5-11(12)17(18-13(21)7-3-8-14(18)22)19-15(23)9-4-10-16(19)24/h1-2,5-6,17,21,23H,3-4,7-10H2
InChIKeyGWJRDZQCHBCPBU-UHFFFAOYSA-N
MW391.26 g/mol
LogP4.66
Rot. Bonds3

About 2-[(2-bromophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one

2-[(2-bromophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 154732323) has the molecular formula C19H19BrO4 and a molecular weight of 391.26 g/mol. Its IUPAC name is 2-[(2-bromophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(2-bromophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID154732323
Molecular FormulaC19H19BrO4
Molecular Weight391.26 g/mol
Exact Mass390.05
IUPAC Name2-[(2-bromophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)c1ccccc1Br
InChIInChI=1S/C19H19BrO4/c20-12-6-2-1-5-11(12)17(18-13(21)7-3-8-14(18)22)19-15(23)9-4-10-16(19)24/h1-2,5-6,17,21,23H,3-4,7-10H2
InChIKeyGWJRDZQCHBCPBU-UHFFFAOYSA-N
XLogP4.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-phenylmethyl]cyclohex-2-en-1-one
CID 830732
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CID 101009543
2-bromo-3-hydroxycyclohex-2-en-1-one
CID 2728340
2-(benzenesulfonyl)-3-hydroxycyclohex-2-en-1-one
CID 171976153
3-hydroxy-2-[(R)-phenylsulfanyl-[(15R)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]cyclohex-2-en-1-one
CID 98167724
1-[2-(2-bromophenyl)-2-hydroxyethyl]pyrrolidin-2-one
CID 86071563
2-[(2-bromophenyl)-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol
CID 177499122
3-hydroxy-2-(2-phenylsulfanylpropyl)cyclohex-2-en-1-one
CID 151243399
2-[(2-bromophenyl)-(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol
CID 122229752
(1S)-1-(2-bromophenyl)ethanol
CID 6950331
(1S)-1-(2-bromophenyl)ethanol
CID 139073913
(R)-(2-bromophenyl)-cyclobutylmethanamine;hydrochloride
CID 171198060

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[(2-bromophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one (CID 154732323) is 2-[(2-bromophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[(2-bromophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[(2-bromophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one is O=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)c1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is GWJRDZQCHBCPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO4/c20-12-6-2-1-5-11(12)17(18-13(21)7-3-8-14(18)22)19-15(23)9-4-10-16(19)24/h1-2,5-6,17,21,23H,3-4,7-10H2.
What are the key properties of 2-[(2-bromophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one?
2-[(2-bromophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 391.26 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 154732323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).