ethane;3-hydroxy-2-[hydroxy-(2,3,6-trifluoro-4,5-dimethylphenyl)methyl]-3,6-dihydro-2H-azulen-1-one;hydrate

C21H25F3O4 — CID 177210100

IUPACethane;3-hydroxy-2-[hydroxy-(2,3,6-trifluoro-4,5-dimethylphenyl)methyl]-3,6-dihydro-2H-azulen-1-one;hydrate
SMILESCC.Cc1c(C)c(F)c(C(O)C2C(=O)C3=C(C=CCC=C3)C2O)c(F)c1F.O
InChIInChI=1S/C19H17F3O3.C2H6.H2O/c1-8-9(2)15(21)16(22)12(14(8)20)19(25)13-17(23)10-6-4-3-5-7-11(10)18(13)24;1-2;/h4-7,13,17,19,23,25H,3H2,1-2H3;1-2H3;1H2
InChIKeyMDMLYLRDGVZOLM-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.33
Rot. Bonds2

About ethane;3-hydroxy-2-[hydroxy-(2,3,6-trifluoro-4,5-dimethylphenyl)methyl]-3,6-dihydro-2H-azulen-1-one;hydrate

ethane;3-hydroxy-2-[hydroxy-(2,3,6-trifluoro-4,5-dimethylphenyl)methyl]-3,6-dihydro-2H-azulen-1-one;hydrate (PubChem CID 177210100) has the molecular formula C21H25F3O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is ethane;3-hydroxy-2-[hydroxy-(2,3,6-trifluoro-4,5-dimethylphenyl)methyl]-3,6-dihydro-2H-azulen-1-one;hydrate.

Molecular Properties

Compound Nameethane;3-hydroxy-2-[hydroxy-(2,3,6-trifluoro-4,5-dimethylphenyl)methyl]-3,6-dihydro-2H-azulen-1-one;hydrate
PubChem CID177210100
Molecular FormulaC21H25F3O4
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Nameethane;3-hydroxy-2-[hydroxy-(2,3,6-trifluoro-4,5-dimethylphenyl)methyl]-3,6-dihydro-2H-azulen-1-one;hydrate
SMILESCC.Cc1c(C)c(F)c(C(O)C2C(=O)C3=C(C=CCC=C3)C2O)c(F)c1F.O
InChIInChI=1S/C19H17F3O3.C2H6.H2O/c1-8-9(2)15(21)16(22)12(14(8)20)19(25)13-17(23)10-6-4-3-5-7-11(10)18(13)24;1-2;/h4-7,13,17,19,23,25H,3H2,1-2H3;1-2H3;1H2
InChIKeyMDMLYLRDGVZOLM-UHFFFAOYSA-N
XLogP3.33
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;3-hydroxy-2-[hydroxy-(2,3,6-trifluoro-4,5-dimethylphenyl)methyl]-3,6-dihydro-2H-azulen-1-one;hydrate?
The IUPAC name of ethane;3-hydroxy-2-[hydroxy-(2,3,6-trifluoro-4,5-dimethylphenyl)methyl]-3,6-dihydro-2H-azulen-1-one;hydrate (CID 177210100) is ethane;3-hydroxy-2-[hydroxy-(2,3,6-trifluoro-4,5-dimethylphenyl)methyl]-3,6-dihydro-2H-azulen-1-one;hydrate.
What is the SMILES notation for ethane;3-hydroxy-2-[hydroxy-(2,3,6-trifluoro-4,5-dimethylphenyl)methyl]-3,6-dihydro-2H-azulen-1-one;hydrate?
The canonical SMILES for ethane;3-hydroxy-2-[hydroxy-(2,3,6-trifluoro-4,5-dimethylphenyl)methyl]-3,6-dihydro-2H-azulen-1-one;hydrate is CC.Cc1c(C)c(F)c(C(O)C2C(=O)C3=C(C=CCC=C3)C2O)c(F)c1F.O.
What is the InChIKey of ethane;3-hydroxy-2-[hydroxy-(2,3,6-trifluoro-4,5-dimethylphenyl)methyl]-3,6-dihydro-2H-azulen-1-one;hydrate?
The InChIKey is MDMLYLRDGVZOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O3.C2H6.H2O/c1-8-9(2)15(21)16(22)12(14(8)20)19(25)13-17(23)10-6-4-3-5-7-11(10)18(13)24;1-2;/h4-7,13,17,19,23,25H,3H2,1-2H3;1-2H3;1H2.
What are the key properties of ethane;3-hydroxy-2-[hydroxy-(2,3,6-trifluoro-4,5-dimethylphenyl)methyl]-3,6-dihydro-2H-azulen-1-one;hydrate?
ethane;3-hydroxy-2-[hydroxy-(2,3,6-trifluoro-4,5-dimethylphenyl)methyl]-3,6-dihydro-2H-azulen-1-one;hydrate has a molecular weight of 398.42 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-hydroxy-2-[hydroxy-(2,3,6-trifluoro-4,5-dimethylphenyl)methyl]-3,6-dihydro-2H-azulen-1-one;hydrate is sourced from PubChem (CID 177210100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).