2-ethyl-7-[3-(2-fluoro-4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid

C27H27FO6 — CID 10139836

IUPAC2-ethyl-7-[3-(2-fluoro-4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid
SMILESCCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3F)cc2O1
InChIInChI=1S/C27H27FO6/c1-2-27(26(29)30)14-13-19-9-10-21(18-25(19)34-27)31-15-6-16-32-24-12-11-22(17-23(24)28)33-20-7-4-3-5-8-20/h3-5,7-12,17-18H,2,6,13-16H2,1H3,(H,29,30)
InChIKeyAKDZHLYKWMYKAK-UHFFFAOYSA-N
MW466.51 g/mol
LogP6.02
Rot. Bonds10

About 2-ethyl-7-[3-(2-fluoro-4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid

2-ethyl-7-[3-(2-fluoro-4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid (PubChem CID 10139836) has the molecular formula C27H27FO6 and a molecular weight of 466.51 g/mol. Its IUPAC name is 2-ethyl-7-[3-(2-fluoro-4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-7-[3-(2-fluoro-4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid
PubChem CID10139836
Molecular FormulaC27H27FO6
Molecular Weight466.51 g/mol
Exact Mass466.18
IUPAC Name2-ethyl-7-[3-(2-fluoro-4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid
SMILESCCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3F)cc2O1
InChIInChI=1S/C27H27FO6/c1-2-27(26(29)30)14-13-19-9-10-21(18-25(19)34-27)31-15-6-16-32-24-12-11-22(17-23(24)28)33-20-7-4-3-5-8-20/h3-5,7-12,17-18H,2,6,13-16H2,1H3,(H,29,30)
InChIKeyAKDZHLYKWMYKAK-UHFFFAOYSA-N
XLogP6.02
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.51
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Naveglitazar
CID 9888484
(S)-2-Ethoxy-3-{4-[(Z)-3-(4-fluoro-phenyl)-3-phenyl-allyloxy]-phenyl}-propionic acid
CID 44321201
(S)-2-Ethoxy-3-{4-[(E)-3-(4-fluoro-phenyl)-3-phenyl-allyloxy]-phenyl}-propionic acid
CID 44321655
3'-Deoxydryopteric acid
CID 10088118
2-((6-oxo-6H,7H,8H,9H,10H-cyclohexa(c)chromen-3-yl)oxy)acetic acid
CID 2063875
Sagecoumarin
CID 15491283
Licopyranocoumarin
CID 122851
Isolicopyranocoumarin
CID 10810040
2-(2-Ethyl-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yloxy)-propionic acid
CID 2894586
aspulvinone D
CID 54678424
(R)-7-[3-(2-Chloro-4-trifluoromethoxy-phenoxy)-propoxy]-2-ethyl-chroman-2-carboxylic acid
CID 9826186
7-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 9892488

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[3-(2-fluoro-4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid?
The IUPAC name of 2-ethyl-7-[3-(2-fluoro-4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid (CID 10139836) is 2-ethyl-7-[3-(2-fluoro-4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-7-[3-(2-fluoro-4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid?
The canonical SMILES for 2-ethyl-7-[3-(2-fluoro-4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid is CCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3F)cc2O1.
What is the InChIKey of 2-ethyl-7-[3-(2-fluoro-4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid?
The InChIKey is AKDZHLYKWMYKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FO6/c1-2-27(26(29)30)14-13-19-9-10-21(18-25(19)34-27)31-15-6-16-32-24-12-11-22(17-23(24)28)33-20-7-4-3-5-8-20/h3-5,7-12,17-18H,2,6,13-16H2,1H3,(H,29,30).
What are the key properties of 2-ethyl-7-[3-(2-fluoro-4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid?
2-ethyl-7-[3-(2-fluoro-4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid has a molecular weight of 466.51 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[3-(2-fluoro-4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 10139836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).