2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C22H23F3O4 — CID 71597933

IUPAC2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC(C)(C)OC(C(=O)O)c1c(-c2ccc3c(c2)CCCO3)cccc1C(F)(F)F
InChIInChI=1S/C22H23F3O4/c1-21(2,3)29-19(20(26)27)18-15(7-4-8-16(18)22(23,24)25)13-9-10-17-14(12-13)6-5-11-28-17/h4,7-10,12,19H,5-6,11H2,1-3H3,(H,26,27)
InChIKeyCLRMKYSIYCBKOR-UHFFFAOYSA-N
MW408.42 g/mol
LogP5.64
Rot. Bonds4

About 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71597933) has the molecular formula C22H23F3O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71597933
Molecular FormulaC22H23F3O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC(C)(C)OC(C(=O)O)c1c(-c2ccc3c(c2)CCCO3)cccc1C(F)(F)F
InChIInChI=1S/C22H23F3O4/c1-21(2,3)29-19(20(26)27)18-15(7-4-8-16(18)22(23,24)25)13-9-10-17-14(12-13)6-5-11-28-17/h4,7-10,12,19H,5-6,11H2,1-3H3,(H,26,27)
InChIKeyCLRMKYSIYCBKOR-UHFFFAOYSA-N
XLogP5.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 70874636
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-[3-(nitrosomethyl)phenyl]-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 144603748
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(4-formyloxyphenyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118403926
2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 74763303
ethane;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)-3-(trifluoromethylsulfonyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 144603737
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-nitrosopentan-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126723386
2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[(E)-prop-1-enyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118875732
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-pyridin-4-yl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-pyridin-4-yl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;pyridin-4-ylboronic acid
CID 157434431
ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 86709339
amino 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(1-ethyl-2-oxo-4-pyridinyl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 129259813
(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-[3-(2-methylpyrazol-3-yl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90645043
2-[5-bromo-4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-6-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126602028

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71597933) is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC(C)(C)OC(C(=O)O)c1c(-c2ccc3c(c2)CCCO3)cccc1C(F)(F)F.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is CLRMKYSIYCBKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O4/c1-21(2,3)29-19(20(26)27)18-15(7-4-8-16(18)22(23,24)25)13-9-10-17-14(12-13)6-5-11-28-17/h4,7-10,12,19H,5-6,11H2,1-3H3,(H,26,27).
What are the key properties of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 408.42 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71597933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).