ethyl 5-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]pentanoate

C23H20ClF3O5 — CID 164987796

IUPACethyl 5-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]pentanoate
SMILESCCOC(=O)CCCCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C23H20ClF3O5/c1-2-30-21(29)8-3-4-11-31-19-12-14(23(25,26)27)9-10-16(19)20-13-18(28)15-6-5-7-17(24)22(15)32-20/h5-7,9-10,12-13H,2-4,8,11H2,1H3
InChIKeyGKFOAIQVJNDUTQ-UHFFFAOYSA-N
MW468.86 g/mol
LogP6.24
Rot. Bonds8

About ethyl 5-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]pentanoate

ethyl 5-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]pentanoate (PubChem CID 164987796) has the molecular formula C23H20ClF3O5 and a molecular weight of 468.86 g/mol. Its IUPAC name is ethyl 5-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]pentanoate.

Molecular Properties

Compound Nameethyl 5-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]pentanoate
PubChem CID164987796
Molecular FormulaC23H20ClF3O5
Molecular Weight468.86 g/mol
Exact Mass468.10
IUPAC Nameethyl 5-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]pentanoate
SMILESCCOC(=O)CCCCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1
InChIInChI=1S/C23H20ClF3O5/c1-2-30-21(29)8-3-4-11-31-19-12-14(23(25,26)27)9-10-16(19)20-13-18(28)15-6-5-7-17(24)22(15)32-20/h5-7,9-10,12-13H,2-4,8,11H2,1H3
InChIKeyGKFOAIQVJNDUTQ-UHFFFAOYSA-N
XLogP6.24
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.86
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]pentanoate?
The IUPAC name of ethyl 5-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]pentanoate (CID 164987796) is ethyl 5-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]pentanoate.
What is the SMILES notation for ethyl 5-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]pentanoate?
The canonical SMILES for ethyl 5-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]pentanoate is CCOC(=O)CCCCOc1cc(C(F)(F)F)ccc1-c1cc(=O)c2cccc(Cl)c2o1.
What is the InChIKey of ethyl 5-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]pentanoate?
The InChIKey is GKFOAIQVJNDUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3O5/c1-2-30-21(29)8-3-4-11-31-19-12-14(23(25,26)27)9-10-16(19)20-13-18(28)15-6-5-7-17(24)22(15)32-20/h5-7,9-10,12-13H,2-4,8,11H2,1H3.
What are the key properties of ethyl 5-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]pentanoate?
ethyl 5-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]pentanoate has a molecular weight of 468.86 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(8-chloro-4-oxochromen-2-yl)-5-(trifluoromethyl)phenoxy]pentanoate is sourced from PubChem (CID 164987796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).