ethyl (2S,3S)-3-hexyl-4-methylidene-8-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylate

C20H25F3O3 — CID 25011068

IUPACethyl (2S,3S)-3-hexyl-4-methylidene-8-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylate
SMILESC=C1c2cccc(C(F)(F)F)c2O[C@H](C(=O)OCC)[C@H]1CCCCCC
InChIInChI=1S/C20H25F3O3/c1-4-6-7-8-10-15-13(3)14-11-9-12-16(20(21,22)23)17(14)26-18(15)19(24)25-5-2/h9,11-12,15,18H,3-8,10H2,1-2H3/t15-,18-/m0/s1
InChIKeyJJPSWMVHKRUVRV-YJBOKZPZSA-N
MW370.41 g/mol
LogP5.63
Rot. Bonds7

About ethyl (2S,3S)-3-hexyl-4-methylidene-8-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylate

ethyl (2S,3S)-3-hexyl-4-methylidene-8-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylate (PubChem CID 25011068) has the molecular formula C20H25F3O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl (2S,3S)-3-hexyl-4-methylidene-8-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-hexyl-4-methylidene-8-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylate
PubChem CID25011068
Molecular FormulaC20H25F3O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Nameethyl (2S,3S)-3-hexyl-4-methylidene-8-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylate
SMILESC=C1c2cccc(C(F)(F)F)c2O[C@H](C(=O)OCC)[C@H]1CCCCCC
InChIInChI=1S/C20H25F3O3/c1-4-6-7-8-10-15-13(3)14-11-9-12-16(20(21,22)23)17(14)26-18(15)19(24)25-5-2/h9,11-12,15,18H,3-8,10H2,1-2H3/t15-,18-/m0/s1
InChIKeyJJPSWMVHKRUVRV-YJBOKZPZSA-N
XLogP5.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.41
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methyl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 18788368
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diethyl 3-methylidene-2-octyl-2H-indene-1,1-dicarboxylate
CID 10407837
ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate
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ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
ethyl (2S,3R)-3-[4-(trifluoromethyl)phenyl]oxirane-2-carboxylate
CID 102056771
octyl 2-fluoro-6-(trifluoromethyl)benzoate
CID 91730635
heptyl 2,3-bis(trifluoromethyl)benzoate
CID 139714224
tridecyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731222
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
4-methylidene-3-octylisochromen-1-one
CID 10826080

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-hexyl-4-methylidene-8-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-hexyl-4-methylidene-8-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylate (CID 25011068) is ethyl (2S,3S)-3-hexyl-4-methylidene-8-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-hexyl-4-methylidene-8-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-hexyl-4-methylidene-8-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylate is C=C1c2cccc(C(F)(F)F)c2O[C@H](C(=O)OCC)[C@H]1CCCCCC.
What is the InChIKey of ethyl (2S,3S)-3-hexyl-4-methylidene-8-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylate?
The InChIKey is JJPSWMVHKRUVRV-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H25F3O3/c1-4-6-7-8-10-15-13(3)14-11-9-12-16(20(21,22)23)17(14)26-18(15)19(24)25-5-2/h9,11-12,15,18H,3-8,10H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-hexyl-4-methylidene-8-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylate?
ethyl (2S,3S)-3-hexyl-4-methylidene-8-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-hexyl-4-methylidene-8-(trifluoromethyl)-2,3-dihydrochromene-2-carboxylate is sourced from PubChem (CID 25011068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).