4-hydroxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C15H13Cl2F3O4 — CID 91237753

IUPAC4-hydroxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OCCCCO)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F
InChIInChI=1S/C15H13Cl2F3O4/c16-9-5-8-6-10(14(22)23-4-2-1-3-21)13(15(18,19)20)24-12(8)11(17)7-9/h5-7,13,21H,1-4H2/t13-/m0/s1
InChIKeyQDOSCPXPOIJBAD-ZDUSSCGKSA-N
MW385.17 g/mol
LogP4.02
Rot. Bonds5

About 4-hydroxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

4-hydroxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 91237753) has the molecular formula C15H13Cl2F3O4 and a molecular weight of 385.17 g/mol. Its IUPAC name is 4-hydroxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name4-hydroxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID91237753
Molecular FormulaC15H13Cl2F3O4
Molecular Weight385.17 g/mol
Exact Mass384.01
IUPAC Name4-hydroxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OCCCCO)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F
InChIInChI=1S/C15H13Cl2F3O4/c16-9-5-8-6-10(14(22)23-4-2-1-3-21)13(15(18,19)20)24-12(8)11(17)7-9/h5-7,13,21H,1-4H2/t13-/m0/s1
InChIKeyQDOSCPXPOIJBAD-ZDUSSCGKSA-N
XLogP4.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.17
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Acetyl-6,8-dichlorocoumarin
CID 304833
(2s)-6,8-Dichloro-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid
CID 9831791
(2r)-6,8-Dichloro-7-(2-Methylpropoxy)-2-(Trifluoromethyl)-2h-Chromene-3-Carboxylic Acid
CID 46926545
6,8-Dichloro-2-oxo-2H-chromene-3-carboxylic acid
CID 657910
6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9795652
6,8-dichloro-7-(cyclopentylmethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9801701
6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9835721
6,8-dichloro-7-(2-ethylbutoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 9909642
8-chloro-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9922118
8-chloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9922659
6,7-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9966560
6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 10267703

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 4-hydroxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 91237753) is 4-hydroxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 4-hydroxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 4-hydroxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is O=C(OCCCCO)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F.
What is the InChIKey of 4-hydroxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is QDOSCPXPOIJBAD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H13Cl2F3O4/c16-9-5-8-6-10(14(22)23-4-2-1-3-21)13(15(18,19)20)24-12(8)11(17)7-9/h5-7,13,21H,1-4H2/t13-/m0/s1.
What are the key properties of 4-hydroxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
4-hydroxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 385.17 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 91237753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).