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

C19H17BrO3 — CID 58061457

IUPAC2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
SMILESCCc1ccc(Oc2ccc(Br)cc2)cc1C1=C(O)CCC1=O
InChIInChI=1S/C19H17BrO3/c1-2-12-3-6-15(23-14-7-4-13(20)5-8-14)11-16(12)19-17(21)9-10-18(19)22/h3-8,11,21H,2,9-10H2,1H3
InChIKeyRLDXTTSSNOUPTI-UHFFFAOYSA-N
MW373.25 g/mol
LogP5.44
Rot. Bonds4

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

2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one (PubChem CID 58061457) has the molecular formula C19H17BrO3 and a molecular weight of 373.25 g/mol. Its IUPAC name is 2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
PubChem CID58061457
Molecular FormulaC19H17BrO3
Molecular Weight373.25 g/mol
Exact Mass372.04
IUPAC Name2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
SMILESCCc1ccc(Oc2ccc(Br)cc2)cc1C1=C(O)CCC1=O
InChIInChI=1S/C19H17BrO3/c1-2-12-3-6-15(23-14-7-4-13(20)5-8-14)11-16(12)19-17(21)9-10-18(19)22/h3-8,11,21H,2,9-10H2,1H3
InChIKeyRLDXTTSSNOUPTI-UHFFFAOYSA-N
XLogP5.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.25
LogP ≤ 55.44
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-hydroxycyclopent-2-en-1-one?
The IUPAC name of 2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one (CID 58061457) is 2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one is CCc1ccc(Oc2ccc(Br)cc2)cc1C1=C(O)CCC1=O.
What is the InChIKey of 2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
The InChIKey is RLDXTTSSNOUPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO3/c1-2-12-3-6-15(23-14-7-4-13(20)5-8-14)11-16(12)19-17(21)9-10-18(19)22/h3-8,11,21H,2,9-10H2,1H3.
What are the key properties of 2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one?
2-[5-(4-bromophenoxy)-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one has a molecular weight of 373.25 g/mol, XLogP of 5.44, 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-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 58061457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).