8-bromo-6-chloro-2-pentyl-3,4-dihydro-2H-chromen-4-ol

C14H18BrClO2 — CID 66560221

IUPAC8-bromo-6-chloro-2-pentyl-3,4-dihydro-2H-chromen-4-ol
SMILESCCCCCC1CC(O)c2cc(Cl)cc(Br)c2O1
InChIInChI=1S/C14H18BrClO2/c1-2-3-4-5-10-8-13(17)11-6-9(16)7-12(15)14(11)18-10/h6-7,10,13,17H,2-5,8H2,1H3
InChIKeySJLLWPYHTYTBLY-UHFFFAOYSA-N
MW333.65 g/mol
LogP4.87
Rot. Bonds4

About 8-bromo-6-chloro-2-pentyl-3,4-dihydro-2H-chromen-4-ol

8-bromo-6-chloro-2-pentyl-3,4-dihydro-2H-chromen-4-ol (PubChem CID 66560221) has the molecular formula C14H18BrClO2 and a molecular weight of 333.65 g/mol. Its IUPAC name is 8-bromo-6-chloro-2-pentyl-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name8-bromo-6-chloro-2-pentyl-3,4-dihydro-2H-chromen-4-ol
PubChem CID66560221
Molecular FormulaC14H18BrClO2
Molecular Weight333.65 g/mol
Exact Mass332.02
IUPAC Name8-bromo-6-chloro-2-pentyl-3,4-dihydro-2H-chromen-4-ol
SMILESCCCCCC1CC(O)c2cc(Cl)cc(Br)c2O1
InChIInChI=1S/C14H18BrClO2/c1-2-3-4-5-10-8-13(17)11-6-9(16)7-12(15)14(11)18-10/h6-7,10,13,17H,2-5,8H2,1H3
InChIKeySJLLWPYHTYTBLY-UHFFFAOYSA-N
XLogP4.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.65
LogP ≤ 54.87
H-Bond Donors ≤ 51
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-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of 8-bromo-6-chloro-2-pentyl-3,4-dihydro-2H-chromen-4-ol (CID 66560221) is 8-bromo-6-chloro-2-pentyl-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for 8-bromo-6-chloro-2-pentyl-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for 8-bromo-6-chloro-2-pentyl-3,4-dihydro-2H-chromen-4-ol is CCCCCC1CC(O)c2cc(Cl)cc(Br)c2O1.
What is the InChIKey of 8-bromo-6-chloro-2-pentyl-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is SJLLWPYHTYTBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO2/c1-2-3-4-5-10-8-13(17)11-6-9(16)7-12(15)14(11)18-10/h6-7,10,13,17H,2-5,8H2,1H3.
What are the key properties of 8-bromo-6-chloro-2-pentyl-3,4-dihydro-2H-chromen-4-ol?
8-bromo-6-chloro-2-pentyl-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 333.65 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-chloro-2-pentyl-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 66560221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).