6-benzoyl-5-(4-bromophenyl)-3-methoxycyclohex-2-en-1-one

C20H17BrO3 — CID 13402469

IUPAC6-benzoyl-5-(4-bromophenyl)-3-methoxycyclohex-2-en-1-one
SMILESCOC1=CC(=O)C(C(=O)c2ccccc2)C(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H17BrO3/c1-24-16-11-17(13-7-9-15(21)10-8-13)19(18(22)12-16)20(23)14-5-3-2-4-6-14/h2-10,12,17,19H,11H2,1H3
InChIKeyKITYNVFWBGPPBU-UHFFFAOYSA-N
MW385.26 g/mol
LogP4.53
Rot. Bonds4

About 6-benzoyl-5-(4-bromophenyl)-3-methoxycyclohex-2-en-1-one

6-benzoyl-5-(4-bromophenyl)-3-methoxycyclohex-2-en-1-one (PubChem CID 13402469) has the molecular formula C20H17BrO3 and a molecular weight of 385.26 g/mol. Its IUPAC name is 6-benzoyl-5-(4-bromophenyl)-3-methoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name6-benzoyl-5-(4-bromophenyl)-3-methoxycyclohex-2-en-1-one
PubChem CID13402469
Molecular FormulaC20H17BrO3
Molecular Weight385.26 g/mol
Exact Mass384.04
IUPAC Name6-benzoyl-5-(4-bromophenyl)-3-methoxycyclohex-2-en-1-one
SMILESCOC1=CC(=O)C(C(=O)c2ccccc2)C(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H17BrO3/c1-24-16-11-17(13-7-9-15(21)10-8-13)19(18(22)12-16)20(23)14-5-3-2-4-6-14/h2-10,12,17,19H,11H2,1H3
InChIKeyKITYNVFWBGPPBU-UHFFFAOYSA-N
XLogP4.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-5-(4-bromophenyl)-3-methoxycyclohex-2-en-1-one?
The IUPAC name of 6-benzoyl-5-(4-bromophenyl)-3-methoxycyclohex-2-en-1-one (CID 13402469) is 6-benzoyl-5-(4-bromophenyl)-3-methoxycyclohex-2-en-1-one.
What is the SMILES notation for 6-benzoyl-5-(4-bromophenyl)-3-methoxycyclohex-2-en-1-one?
The canonical SMILES for 6-benzoyl-5-(4-bromophenyl)-3-methoxycyclohex-2-en-1-one is COC1=CC(=O)C(C(=O)c2ccccc2)C(c2ccc(Br)cc2)C1.
What is the InChIKey of 6-benzoyl-5-(4-bromophenyl)-3-methoxycyclohex-2-en-1-one?
The InChIKey is KITYNVFWBGPPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrO3/c1-24-16-11-17(13-7-9-15(21)10-8-13)19(18(22)12-16)20(23)14-5-3-2-4-6-14/h2-10,12,17,19H,11H2,1H3.
What are the key properties of 6-benzoyl-5-(4-bromophenyl)-3-methoxycyclohex-2-en-1-one?
6-benzoyl-5-(4-bromophenyl)-3-methoxycyclohex-2-en-1-one has a molecular weight of 385.26 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-5-(4-bromophenyl)-3-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 13402469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).