2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one

C20H19BrO3 — CID 58061132

IUPAC2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCc1ccc(Oc2ccc(Br)cc2)cc1C1=C(O)CCCC1=O
InChIInChI=1S/C20H19BrO3/c1-2-13-6-9-16(24-15-10-7-14(21)8-11-15)12-17(13)20-18(22)4-3-5-19(20)23/h6-12,22H,2-5H2,1H3
InChIKeyVLZRIUONNNJEJI-UHFFFAOYSA-N
MW387.27 g/mol
LogP5.83
Rot. Bonds4

About 2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one

2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 58061132) has the molecular formula C20H19BrO3 and a molecular weight of 387.27 g/mol. Its IUPAC name is 2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID58061132
Molecular FormulaC20H19BrO3
Molecular Weight387.27 g/mol
Exact Mass386.05
IUPAC Name2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCc1ccc(Oc2ccc(Br)cc2)cc1C1=C(O)CCCC1=O
InChIInChI=1S/C20H19BrO3/c1-2-13-6-9-16(24-15-10-7-14(21)8-11-15)12-17(13)20-18(22)4-3-5-19(20)23/h6-12,22H,2-5H2,1H3
InChIKeyVLZRIUONNNJEJI-UHFFFAOYSA-N
XLogP5.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.27
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one (CID 58061132) is 2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one is CCc1ccc(Oc2ccc(Br)cc2)cc1C1=C(O)CCCC1=O.
What is the InChIKey of 2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is VLZRIUONNNJEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrO3/c1-2-13-6-9-16(24-15-10-7-14(21)8-11-15)12-17(13)20-18(22)4-3-5-19(20)23/h6-12,22H,2-5H2,1H3.
What are the key properties of 2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one?
2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 387.27 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 58061132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).