(4-propylphenyl) 6-ethoxy-3,4,5-trifluoro-9H-xanthene-2-carboxylate

C25H21F3O4 — CID 118891407

IUPAC(4-propylphenyl) 6-ethoxy-3,4,5-trifluoro-9H-xanthene-2-carboxylate
SMILESCCCc1ccc(OC(=O)c2cc3c(c(F)c2F)Oc2c(ccc(OCC)c2F)C3)cc1
InChIInChI=1S/C25H21F3O4/c1-3-5-14-6-9-17(10-7-14)31-25(29)18-13-16-12-15-8-11-19(30-4-2)21(27)23(15)32-24(16)22(28)20(18)26/h6-11,13H,3-5,12H2,1-2H3
InChIKeyDDROZIBZJSYAQF-UHFFFAOYSA-N
MW442.43 g/mol
LogP6.37
Rot. Bonds6

About (4-propylphenyl) 6-ethoxy-3,4,5-trifluoro-9H-xanthene-2-carboxylate

(4-propylphenyl) 6-ethoxy-3,4,5-trifluoro-9H-xanthene-2-carboxylate (PubChem CID 118891407) has the molecular formula C25H21F3O4 and a molecular weight of 442.43 g/mol. Its IUPAC name is (4-propylphenyl) 6-ethoxy-3,4,5-trifluoro-9H-xanthene-2-carboxylate.

Molecular Properties

Compound Name(4-propylphenyl) 6-ethoxy-3,4,5-trifluoro-9H-xanthene-2-carboxylate
PubChem CID118891407
Molecular FormulaC25H21F3O4
Molecular Weight442.43 g/mol
Exact Mass442.14
IUPAC Name(4-propylphenyl) 6-ethoxy-3,4,5-trifluoro-9H-xanthene-2-carboxylate
SMILESCCCc1ccc(OC(=O)c2cc3c(c(F)c2F)Oc2c(ccc(OCC)c2F)C3)cc1
InChIInChI=1S/C25H21F3O4/c1-3-5-14-6-9-17(10-7-14)31-25(29)18-13-16-12-15-8-11-19(30-4-2)21(27)23(15)32-24(16)22(28)20(18)26/h6-11,13H,3-5,12H2,1-2H3
InChIKeyDDROZIBZJSYAQF-UHFFFAOYSA-N
XLogP6.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.43
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trifluoro-6-propyl-2-[(4-propylphenyl)methoxy]-9H-xanthene
CID 118891088
3,4,5-trifluoro-6-[(2-fluoro-4-propylphenyl)methoxy]-2-propyl-9H-xanthene
CID 118891069
2-[(4-ethoxy-3-fluorophenoxy)-difluoromethyl]-3,4,5-trifluoro-6-propyl-9H-xanthene
CID 118891090
(3,4,5-trifluoro-6-propyl-9H-xanthen-2-yl) 4-propylcyclohexane-1-carboxylate
CID 118891401
6-ethoxy-3,4,5-trifluoro-2-(4-pentylcyclohexyl)-9H-xanthene
CID 118891126
2-[4-(2,2-difluoroethenyl)cyclohexyl]-6-ethoxy-3,4,5-trifluoro-9H-xanthene
CID 118891129
6-[(E)-2,5-dimethylhept-4-enoxy]-2-ethoxy-3,4,5-trifluoro-9H-xanthene
CID 144734050
fluoromethane;1-fluoro-4-propylbenzene;3,4,5-trifluoro-2-(4-methoxyphenyl)-6-propyl-9H-xanthene
CID 144734058
[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134472247
(4-propylphenyl) 3-fluorobenzoate
CID 19175128
6-ethoxy-3,4,5-trifluoro-2-[4-(6-propyloxan-3-yl)cyclohexyl]-9H-xanthene
CID 118890899
(4-fluorophenyl) 3-fluoro-6-propyl-5,8-dihydronaphthalene-2-carboxylate
CID 139961721

Frequently Asked Questions

What is the IUPAC name of (4-propylphenyl) 6-ethoxy-3,4,5-trifluoro-9H-xanthene-2-carboxylate?
The IUPAC name of (4-propylphenyl) 6-ethoxy-3,4,5-trifluoro-9H-xanthene-2-carboxylate (CID 118891407) is (4-propylphenyl) 6-ethoxy-3,4,5-trifluoro-9H-xanthene-2-carboxylate.
What is the SMILES notation for (4-propylphenyl) 6-ethoxy-3,4,5-trifluoro-9H-xanthene-2-carboxylate?
The canonical SMILES for (4-propylphenyl) 6-ethoxy-3,4,5-trifluoro-9H-xanthene-2-carboxylate is CCCc1ccc(OC(=O)c2cc3c(c(F)c2F)Oc2c(ccc(OCC)c2F)C3)cc1.
What is the InChIKey of (4-propylphenyl) 6-ethoxy-3,4,5-trifluoro-9H-xanthene-2-carboxylate?
The InChIKey is DDROZIBZJSYAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3O4/c1-3-5-14-6-9-17(10-7-14)31-25(29)18-13-16-12-15-8-11-19(30-4-2)21(27)23(15)32-24(16)22(28)20(18)26/h6-11,13H,3-5,12H2,1-2H3.
What are the key properties of (4-propylphenyl) 6-ethoxy-3,4,5-trifluoro-9H-xanthene-2-carboxylate?
(4-propylphenyl) 6-ethoxy-3,4,5-trifluoro-9H-xanthene-2-carboxylate has a molecular weight of 442.43 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylphenyl) 6-ethoxy-3,4,5-trifluoro-9H-xanthene-2-carboxylate is sourced from PubChem (CID 118891407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).