8-(3-fluoro-4-methyl-2-oxochromen-7-yl)oxyoctyl propanoate

C21H27FO5 — CID 164597371

IUPAC8-(3-fluoro-4-methyl-2-oxochromen-7-yl)oxyoctyl propanoate
SMILESCCC(=O)OCCCCCCCCOc1ccc2c(C)c(F)c(=O)oc2c1
InChIInChI=1S/C21H27FO5/c1-3-19(23)26-13-9-7-5-4-6-8-12-25-16-10-11-17-15(2)20(22)21(24)27-18(17)14-16/h10-11,14H,3-9,12-13H2,1-2H3
InChIKeyBNEXQKDWYPQPEX-UHFFFAOYSA-N
MW378.44 g/mol
LogP4.91
Rot. Bonds11

About 8-(3-fluoro-4-methyl-2-oxochromen-7-yl)oxyoctyl propanoate

8-(3-fluoro-4-methyl-2-oxochromen-7-yl)oxyoctyl propanoate (PubChem CID 164597371) has the molecular formula C21H27FO5 and a molecular weight of 378.44 g/mol. Its IUPAC name is 8-(3-fluoro-4-methyl-2-oxochromen-7-yl)oxyoctyl propanoate.

Molecular Properties

Compound Name8-(3-fluoro-4-methyl-2-oxochromen-7-yl)oxyoctyl propanoate
PubChem CID164597371
Molecular FormulaC21H27FO5
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name8-(3-fluoro-4-methyl-2-oxochromen-7-yl)oxyoctyl propanoate
SMILESCCC(=O)OCCCCCCCCOc1ccc2c(C)c(F)c(=O)oc2c1
InChIInChI=1S/C21H27FO5/c1-3-19(23)26-13-9-7-5-4-6-8-12-25-16-10-11-17-15(2)20(22)21(24)27-18(17)14-16/h10-11,14H,3-9,12-13H2,1-2H3
InChIKeyBNEXQKDWYPQPEX-UHFFFAOYSA-N
XLogP4.91
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate
CID 164597251
2-[2-[2-[4-methyl-2-oxo-3-(1,1,2,2,2-pentafluoroethyl)chromen-7-yl]oxyethoxy]ethoxy]ethyl propanoate
CID 164597508
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206
12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl 2,2,5-trimethylhexanoate
CID 164597473
7-ethoxy-4-methyl-2-oxochromene-3-carboxylic acid
CID 102547088
3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate
CID 54694186
3,8-dioctoxybenzo[c]chromen-6-one
CID 150150540
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide
CID 770841
ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
CID 907563
3,4-dimethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 11843295
7-ethoxy-4-methyl-3-[(Z)-prop-1-enyl]chromen-2-one
CID 163502914
2,3-dimethyl-7-pentoxychromen-4-one
CID 86159504

Frequently Asked Questions

What is the IUPAC name of 8-(3-fluoro-4-methyl-2-oxochromen-7-yl)oxyoctyl propanoate?
The IUPAC name of 8-(3-fluoro-4-methyl-2-oxochromen-7-yl)oxyoctyl propanoate (CID 164597371) is 8-(3-fluoro-4-methyl-2-oxochromen-7-yl)oxyoctyl propanoate.
What is the SMILES notation for 8-(3-fluoro-4-methyl-2-oxochromen-7-yl)oxyoctyl propanoate?
The canonical SMILES for 8-(3-fluoro-4-methyl-2-oxochromen-7-yl)oxyoctyl propanoate is CCC(=O)OCCCCCCCCOc1ccc2c(C)c(F)c(=O)oc2c1.
What is the InChIKey of 8-(3-fluoro-4-methyl-2-oxochromen-7-yl)oxyoctyl propanoate?
The InChIKey is BNEXQKDWYPQPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FO5/c1-3-19(23)26-13-9-7-5-4-6-8-12-25-16-10-11-17-15(2)20(22)21(24)27-18(17)14-16/h10-11,14H,3-9,12-13H2,1-2H3.
What are the key properties of 8-(3-fluoro-4-methyl-2-oxochromen-7-yl)oxyoctyl propanoate?
8-(3-fluoro-4-methyl-2-oxochromen-7-yl)oxyoctyl propanoate has a molecular weight of 378.44 g/mol, XLogP of 4.91, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluoro-4-methyl-2-oxochromen-7-yl)oxyoctyl propanoate is sourced from PubChem (CID 164597371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).