ethyl 6-chloro-5-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C19H14ClF3O4 — CID 58934759

IUPACethyl 6-chloro-5-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2c(ccc(Cl)c2Oc2ccccc2)OC1C(F)(F)F
InChIInChI=1S/C19H14ClF3O4/c1-2-25-18(24)13-10-12-15(27-17(13)19(21,22)23)9-8-14(20)16(12)26-11-6-4-3-5-7-11/h3-10,17H,2H2,1H3
InChIKeySBVDVHDBVJEAPK-UHFFFAOYSA-N
MW398.76 g/mol
LogP5.40
Rot. Bonds4

About ethyl 6-chloro-5-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate

ethyl 6-chloro-5-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 58934759) has the molecular formula C19H14ClF3O4 and a molecular weight of 398.76 g/mol. Its IUPAC name is ethyl 6-chloro-5-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-5-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID58934759
Molecular FormulaC19H14ClF3O4
Molecular Weight398.76 g/mol
Exact Mass398.05
IUPAC Nameethyl 6-chloro-5-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2c(ccc(Cl)c2Oc2ccccc2)OC1C(F)(F)F
InChIInChI=1S/C19H14ClF3O4/c1-2-25-18(24)13-10-12-15(27-17(13)19(21,22)23)9-8-14(20)16(12)26-11-6-4-3-5-7-11/h3-10,17H,2H2,1H3
InChIKeySBVDVHDBVJEAPK-UHFFFAOYSA-N
XLogP5.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.76
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-chloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 58934464
(2S)-6-chloro-5-(3-chlorophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934514
sodium;6-chloro-5-(3-chlorophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydride
CID 174500720
ethyl 6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 15458898
ethyl 5,7,8-trichloro-6-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 87870671
ethyl 7-(pentafluoro-λ6-sulfanyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 137412830
diethyl (3R)-3H-benzo[f]chromene-2,3-dicarboxylate
CID 102213966
diethyl 3H-benzo[f]chromene-2,3-dicarboxylate
CID 10496344
5,7-dichloro-6-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11245248
ethyl 7-(azidomethyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 86599453
(2R)-6-chloro-7-(4-ethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934594
ethyl 2H-chromene-3-carboxylate;ethyl 7-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 157397236

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-5-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of ethyl 6-chloro-5-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 58934759) is ethyl 6-chloro-5-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-5-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-5-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CCOC(=O)C1=Cc2c(ccc(Cl)c2Oc2ccccc2)OC1C(F)(F)F.
What is the InChIKey of ethyl 6-chloro-5-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is SBVDVHDBVJEAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3O4/c1-2-25-18(24)13-10-12-15(27-17(13)19(21,22)23)9-8-14(20)16(12)26-11-6-4-3-5-7-11/h3-10,17H,2H2,1H3.
What are the key properties of ethyl 6-chloro-5-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
ethyl 6-chloro-5-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 398.76 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-5-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 58934759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).