[4-[4-hydroxy-7-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate

C19H17F3O4 — CID 58336689

IUPAC[4-[4-hydroxy-7-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2C(O)c3ccc(C)cc3OC2C(F)(F)F)cc1
InChIInChI=1S/C19H17F3O4/c1-10-3-8-14-15(9-10)26-18(19(20,21)22)16(17(14)24)12-4-6-13(7-5-12)25-11(2)23/h3-9,16-18,24H,1-2H3
InChIKeyNMNYPZKNKWSLSK-UHFFFAOYSA-N
MW366.34 g/mol
LogP4.06
Rot. Bonds2

About [4-[4-hydroxy-7-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate

[4-[4-hydroxy-7-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate (PubChem CID 58336689) has the molecular formula C19H17F3O4 and a molecular weight of 366.34 g/mol. Its IUPAC name is [4-[4-hydroxy-7-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-hydroxy-7-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate
PubChem CID58336689
Molecular FormulaC19H17F3O4
Molecular Weight366.34 g/mol
Exact Mass366.11
IUPAC Name[4-[4-hydroxy-7-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C2C(O)c3ccc(C)cc3OC2C(F)(F)F)cc1
InChIInChI=1S/C19H17F3O4/c1-10-3-8-14-15(9-10)26-18(19(20,21)22)16(17(14)24)12-4-6-13(7-5-12)25-11(2)23/h3-9,16-18,24H,1-2H3
InChIKeyNMNYPZKNKWSLSK-UHFFFAOYSA-N
XLogP4.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cp-195543
CID 9823886
6-[4-(Hydroxymethyl)phenyl]-5,7-dimethyl-4-phenyl-chromen-2-one
CID 6540210
(2S,3R)-3-cyclopropyl-3-((S)-2-(2'-fluoro-5'-methoxy-[1,1'-biphenyl]-4-yl)chroman-7-yl)-2-methylpropanoic acid
CID 90357232
(3S)-3-cyclopropyl-3-(2-(2'-fluoro-5'-methoxy-[1,1'-biphenyl]-4-yl)chroman-7-yl)propanoic acid
CID 118623088
(2S,3R)-3-cyclopropyl-3-[(2R)-2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 118642344
(2R,3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 118642379
3-(4-Butoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 16737314
(3S,4R)-3-benzyl-7-[2-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-ol
CID 44295418
2-[(3S,4R)-3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-6-(trifluoromethyl)benzoic acid
CID 44295571
2-[(3S,4R)-3-benzyl-4-hydroxy-3,4-dihydro-2H-chromen-7-yl]-4,6-difluorobenzoic acid
CID 44295572
4-fluoro-2-[(3S,4R)-4-hydroxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzoic acid
CID 44386748
(E)-8-Hydroxy-8-(3-pentyloxy-naphthalen-2-yl)-oct-5-enoic acid methyl ester
CID 44404267

Frequently Asked Questions

What is the IUPAC name of [4-[4-hydroxy-7-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate?
The IUPAC name of [4-[4-hydroxy-7-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate (CID 58336689) is [4-[4-hydroxy-7-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate.
What is the SMILES notation for [4-[4-hydroxy-7-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate?
The canonical SMILES for [4-[4-hydroxy-7-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate is CC(=O)Oc1ccc(C2C(O)c3ccc(C)cc3OC2C(F)(F)F)cc1.
What is the InChIKey of [4-[4-hydroxy-7-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate?
The InChIKey is NMNYPZKNKWSLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O4/c1-10-3-8-14-15(9-10)26-18(19(20,21)22)16(17(14)24)12-4-6-13(7-5-12)25-11(2)23/h3-9,16-18,24H,1-2H3.
What are the key properties of [4-[4-hydroxy-7-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate?
[4-[4-hydroxy-7-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate has a molecular weight of 366.34 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-hydroxy-7-methyl-2-(trifluoromethyl)-3,4-dihydro-2H-chromen-3-yl]phenyl] acetate is sourced from PubChem (CID 58336689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).