7-bromo-2-pentyl-2,3-dihydrochromen-4-one

C14H17BrO2 — CID 114673094

IUPAC7-bromo-2-pentyl-2,3-dihydrochromen-4-one
SMILESCCCCCC1CC(=O)c2ccc(Br)cc2O1
InChIInChI=1S/C14H17BrO2/c1-2-3-4-5-11-9-13(16)12-7-6-10(15)8-14(12)17-11/h6-8,11H,2-5,9H2,1H3
InChIKeyBVWAOHOUYLVFEX-UHFFFAOYSA-N
MW297.19 g/mol
LogP4.36
Rot. Bonds4

About 7-bromo-2-pentyl-2,3-dihydrochromen-4-one

7-bromo-2-pentyl-2,3-dihydrochromen-4-one (PubChem CID 114673094) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is 7-bromo-2-pentyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name7-bromo-2-pentyl-2,3-dihydrochromen-4-one
PubChem CID114673094
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Name7-bromo-2-pentyl-2,3-dihydrochromen-4-one
SMILESCCCCCC1CC(=O)c2ccc(Br)cc2O1
InChIInChI=1S/C14H17BrO2/c1-2-3-4-5-11-9-13(16)12-7-6-10(15)8-14(12)17-11/h6-8,11H,2-5,9H2,1H3
InChIKeyBVWAOHOUYLVFEX-UHFFFAOYSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-pentyl-2,3-dihydrochromen-4-one?
The IUPAC name of 7-bromo-2-pentyl-2,3-dihydrochromen-4-one (CID 114673094) is 7-bromo-2-pentyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 7-bromo-2-pentyl-2,3-dihydrochromen-4-one?
The canonical SMILES for 7-bromo-2-pentyl-2,3-dihydrochromen-4-one is CCCCCC1CC(=O)c2ccc(Br)cc2O1.
What is the InChIKey of 7-bromo-2-pentyl-2,3-dihydrochromen-4-one?
The InChIKey is BVWAOHOUYLVFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-2-3-4-5-11-9-13(16)12-7-6-10(15)8-14(12)17-11/h6-8,11H,2-5,9H2,1H3.
What are the key properties of 7-bromo-2-pentyl-2,3-dihydrochromen-4-one?
7-bromo-2-pentyl-2,3-dihydrochromen-4-one has a molecular weight of 297.19 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-pentyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 114673094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).