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

C14H16BrClO2 — CID 66560391

IUPAC(2S)-8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one
SMILESCCCCC[C@H]1CC(=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/t10-/m0/s1
InChIKeyOWGWQXYERIAGRG-JTQLQIEISA-N
MW331.64 g/mol
LogP5.02
Rot. Bonds4

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

(2S)-8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one (PubChem CID 66560391) has the molecular formula C14H16BrClO2 and a molecular weight of 331.64 g/mol. Its IUPAC name is (2S)-8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one
PubChem CID66560391
Molecular FormulaC14H16BrClO2
Molecular Weight331.64 g/mol
Exact Mass330.00
IUPAC Name(2S)-8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one
SMILESCCCCC[C@H]1CC(=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/t10-/m0/s1
InChIKeyOWGWQXYERIAGRG-JTQLQIEISA-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 (2S)-8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one (CID 66560391) is (2S)-8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one is CCCCC[C@H]1CC(=O)c2cc(Cl)cc(Br)c2O1.
What is the InChIKey of (2S)-8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one?
The InChIKey is OWGWQXYERIAGRG-JTQLQIEISA-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/t10-/m0/s1.
What are the key properties of (2S)-8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one?
(2S)-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 (2S)-8-bromo-6-chloro-2-pentyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 66560391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).