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

C24H27F3O4 — CID 70874636

IUPACethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(-c2ccc3c(c2)CCCO3)cccc1C(F)(F)F
InChIInChI=1S/C24H27F3O4/c1-5-29-22(28)21(31-23(2,3)4)20-17(9-6-10-18(20)24(25,26)27)15-11-12-19-16(14-15)8-7-13-30-19/h6,9-12,14,21H,5,7-8,13H2,1-4H3
InChIKeyMTRSPQVGGQTQAE-UHFFFAOYSA-N
MW436.47 g/mol
LogP6.12
Rot. Bonds5

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

ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 70874636) has the molecular formula C24H27F3O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID70874636
Molecular FormulaC24H27F3O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Nameethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(-c2ccc3c(c2)CCCO3)cccc1C(F)(F)F
InChIInChI=1S/C24H27F3O4/c1-5-29-22(28)21(31-23(2,3)4)20-17(9-6-10-18(20)24(25,26)27)15-11-12-19-16(14-15)8-7-13-30-19/h6,9-12,14,21H,5,7-8,13H2,1-4H3
InChIKeyMTRSPQVGGQTQAE-UHFFFAOYSA-N
XLogP6.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71597933
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
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
ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-pyrimidin-5-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90096342
ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-phenyl-1,3-thiazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 70855245
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
ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-(hydroxymethyl)-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90093340
ethyl 2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-(1,2-thiazol-3-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90095774
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-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-nitrosopentan-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126723386
methyl (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 59578462

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 70874636) is ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(-c2ccc3c(c2)CCCO3)cccc1C(F)(F)F.
What is the InChIKey of ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is MTRSPQVGGQTQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3O4/c1-5-29-22(28)21(31-23(2,3)4)20-17(9-6-10-18(20)24(25,26)27)15-11-12-19-16(14-15)8-7-13-30-19/h6,9-12,14,21H,5,7-8,13H2,1-4H3.
What are the key properties of ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 436.47 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 70874636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).