2-[2-[2-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)chromen-7-yl]oxyethoxy]ethoxy]ethyl propanoate

C21H23F5O7 — CID 164597508

IUPAC2-[2-[2-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)chromen-7-yl]oxyethoxy]ethoxy]ethyl propanoate
SMILESCCC(=O)OCCOCCOCCOc1ccc2c(C)c(C(F)(F)C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C21H23F5O7/c1-3-17(27)32-11-9-30-7-6-29-8-10-31-14-4-5-15-13(2)18(19(28)33-16(15)12-14)20(22,23)21(24,25)26/h4-5,12H,3,6-11H2,1-2H3
InChIKeyKRSGQRGETPIIAG-UHFFFAOYSA-N
MW482.40 g/mol
LogP4.12
Rot. Bonds12

About 2-[2-[2-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)chromen-7-yl]oxyethoxy]ethoxy]ethyl propanoate

2-[2-[2-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)chromen-7-yl]oxyethoxy]ethoxy]ethyl propanoate (PubChem CID 164597508) has the molecular formula C21H23F5O7 and a molecular weight of 482.40 g/mol. Its IUPAC name is 2-[2-[2-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)chromen-7-yl]oxyethoxy]ethoxy]ethyl propanoate.

Molecular Properties

Compound Name2-[2-[2-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)chromen-7-yl]oxyethoxy]ethoxy]ethyl propanoate
PubChem CID164597508
Molecular FormulaC21H23F5O7
Molecular Weight482.40 g/mol
Exact Mass482.14
IUPAC Name2-[2-[2-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)chromen-7-yl]oxyethoxy]ethoxy]ethyl propanoate
SMILESCCC(=O)OCCOCCOCCOc1ccc2c(C)c(C(F)(F)C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C21H23F5O7/c1-3-17(27)32-11-9-30-7-6-29-8-10-31-14-4-5-15-13(2)18(19(28)33-16(15)12-14)20(22,23)21(24,25)26/h4-5,12H,3,6-11H2,1-2H3
InChIKeyKRSGQRGETPIIAG-UHFFFAOYSA-N
XLogP4.12
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate
CID 164597251
8-(3-fluoro-4-methyl-2-oxochromen-7-yl)oxyoctyl propanoate
CID 164597371
7-methoxy-4-methyl-3-(trifluoromethyl)chromen-2-one
CID 73437941
3,4-dimethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 11843295
tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 883280
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206
ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
CID 907563
7-ethoxy-4-methyl-2-oxochromene-3-carboxylic acid
CID 102547088
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
2-(7-acetyloxy-4-methyl-2-oxochromen-3-yl)ethyl acetate
CID 23643937
propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 882841
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide
CID 770841

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)chromen-7-yl]oxyethoxy]ethoxy]ethyl propanoate?
The IUPAC name of 2-[2-[2-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)chromen-7-yl]oxyethoxy]ethoxy]ethyl propanoate (CID 164597508) is 2-[2-[2-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)chromen-7-yl]oxyethoxy]ethoxy]ethyl propanoate.
What is the SMILES notation for 2-[2-[2-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)chromen-7-yl]oxyethoxy]ethoxy]ethyl propanoate?
The canonical SMILES for 2-[2-[2-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)chromen-7-yl]oxyethoxy]ethoxy]ethyl propanoate is CCC(=O)OCCOCCOCCOc1ccc2c(C)c(C(F)(F)C(F)(F)F)c(=O)oc2c1.
What is the InChIKey of 2-[2-[2-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)chromen-7-yl]oxyethoxy]ethoxy]ethyl propanoate?
The InChIKey is KRSGQRGETPIIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F5O7/c1-3-17(27)32-11-9-30-7-6-29-8-10-31-14-4-5-15-13(2)18(19(28)33-16(15)12-14)20(22,23)21(24,25)26/h4-5,12H,3,6-11H2,1-2H3.
What are the key properties of 2-[2-[2-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)chromen-7-yl]oxyethoxy]ethoxy]ethyl propanoate?
2-[2-[2-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)chromen-7-yl]oxyethoxy]ethoxy]ethyl propanoate has a molecular weight of 482.40 g/mol, XLogP of 4.12, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)chromen-7-yl]oxyethoxy]ethoxy]ethyl propanoate is sourced from PubChem (CID 164597508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).