8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one

C14H16BrClO2 — CID 42597114

IUPAC8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one
SMILESCCCCCC1CC(=O)c2cc(Cl)cc(Br)c2O1
InChIInChI=1S/C14H16BrClO2/c1-2-3-4-5-10-8-13(17)11-6-9(16)7-12(15)14(11)18-10/h6-7,10H,2-5,8H2,1H3
InChIKeyOWGWQXYERIAGRG-UHFFFAOYSA-N
MW331.64 g/mol
LogP5.02
Rot. Bonds4

About 8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one

8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one (PubChem CID 42597114) has the molecular formula C14H16BrClO2 and a molecular weight of 331.64 g/mol. Its IUPAC name is 8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one
PubChem CID42597114
Molecular FormulaC14H16BrClO2
Molecular Weight331.64 g/mol
Exact Mass330.00
IUPAC Name8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one
SMILESCCCCCC1CC(=O)c2cc(Cl)cc(Br)c2O1
InChIInChI=1S/C14H16BrClO2/c1-2-3-4-5-10-8-13(17)11-6-9(16)7-12(15)14(11)18-10/h6-7,10H,2-5,8H2,1H3
InChIKeyOWGWQXYERIAGRG-UHFFFAOYSA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.64
LogP ≤ 55.02
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 8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one?
The IUPAC name of 8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one (CID 42597114) is 8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one?
The canonical SMILES for 8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one is CCCCCC1CC(=O)c2cc(Cl)cc(Br)c2O1.
What is the InChIKey of 8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one?
The InChIKey is OWGWQXYERIAGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClO2/c1-2-3-4-5-10-8-13(17)11-6-9(16)7-12(15)14(11)18-10/h6-7,10H,2-5,8H2,1H3.
What are the key properties of 8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one?
8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one has a molecular weight of 331.64 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 42597114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).