(2S)-6-(4-methoxyphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C18H13F3O5 — CID 54486081

IUPAC(2S)-6-(4-methoxyphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCOc1ccc(Oc2ccc3c(c2)C=C(C(=O)O)[C@@H](C(F)(F)F)O3)cc1
InChIInChI=1S/C18H13F3O5/c1-24-11-2-4-12(5-3-11)25-13-6-7-15-10(8-13)9-14(17(22)23)16(26-15)18(19,20)21/h2-9,16H,1H3,(H,22,23)/t16-/m0/s1
InChIKeyXSKBUYZVRRYHKJ-INIZCTEOSA-N
MW366.29 g/mol
LogP4.28
Rot. Bonds4

About (2S)-6-(4-methoxyphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

(2S)-6-(4-methoxyphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 54486081) has the molecular formula C18H13F3O5 and a molecular weight of 366.29 g/mol. Its IUPAC name is (2S)-6-(4-methoxyphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-(4-methoxyphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID54486081
Molecular FormulaC18H13F3O5
Molecular Weight366.29 g/mol
Exact Mass366.07
IUPAC Name(2S)-6-(4-methoxyphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCOc1ccc(Oc2ccc3c(c2)C=C(C(=O)O)[C@@H](C(F)(F)F)O3)cc1
InChIInChI=1S/C18H13F3O5/c1-24-11-2-4-12(5-3-11)25-13-6-7-15-10(8-13)9-14(17(22)23)16(26-15)18(19,20)21/h2-9,16H,1H3,(H,22,23)/t16-/m0/s1
InChIKeyXSKBUYZVRRYHKJ-INIZCTEOSA-N
XLogP4.28
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124673363
(2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid
CID 54085707
6-iodo-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934724
2-(fluoromethyl)-6-[4-(trifluoromethyl)phenoxy]-2H-chromene-3-carboxylic acid
CID 151740428
(2S)-6-(4-methoxyphenoxy)-2-(trifluoromethyl)-2H-chromene
CID 141004210
6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 12018480
7-(2,5-dimethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11200014
(2S)-7-(2,5-dimethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934688
(2R)-6-chloro-7-(4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934594
(2S)-8-ethyl-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 158478916
6-chloro-7-(2-methoxy-4-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11327472
2-[3-chloro-4-(trifluoromethyl)phenyl]-6-methoxy-2H-chromene-3-carboxylic acid
CID 44611201

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(4-methoxyphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of (2S)-6-(4-methoxyphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 54486081) is (2S)-6-(4-methoxyphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2S)-6-(4-methoxyphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2S)-6-(4-methoxyphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is COc1ccc(Oc2ccc3c(c2)C=C(C(=O)O)[C@@H](C(F)(F)F)O3)cc1.
What is the InChIKey of (2S)-6-(4-methoxyphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is XSKBUYZVRRYHKJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H13F3O5/c1-24-11-2-4-12(5-3-11)25-13-6-7-15-10(8-13)9-14(17(22)23)16(26-15)18(19,20)21/h2-9,16H,1H3,(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-6-(4-methoxyphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
(2S)-6-(4-methoxyphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 366.29 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(4-methoxyphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 54486081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).