(3,4,5-trifluoro-6-propyl-9H-xanthen-2-yl) 4-propylcyclohexane-1-carboxylate

C26H29F3O3 — CID 118891401

IUPAC(3,4,5-trifluoro-6-propyl-9H-xanthen-2-yl) 4-propylcyclohexane-1-carboxylate
SMILESCCCc1ccc2c(c1F)Oc1c(cc(OC(=O)C3CCC(CCC)CC3)c(F)c1F)C2
InChIInChI=1S/C26H29F3O3/c1-3-5-15-7-9-17(10-8-15)26(30)31-20-14-19-13-18-12-11-16(6-4-2)21(27)24(18)32-25(19)23(29)22(20)28/h11-12,14-15,17H,3-10,13H2,1-2H3
InChIKeySZXGJRCKCWAQFN-UHFFFAOYSA-N
MW446.51 g/mol
LogP7.26
Rot. Bonds6

About (3,4,5-trifluoro-6-propyl-9H-xanthen-2-yl) 4-propylcyclohexane-1-carboxylate

(3,4,5-trifluoro-6-propyl-9H-xanthen-2-yl) 4-propylcyclohexane-1-carboxylate (PubChem CID 118891401) has the molecular formula C26H29F3O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is (3,4,5-trifluoro-6-propyl-9H-xanthen-2-yl) 4-propylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3,4,5-trifluoro-6-propyl-9H-xanthen-2-yl) 4-propylcyclohexane-1-carboxylate
PubChem CID118891401
Molecular FormulaC26H29F3O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name(3,4,5-trifluoro-6-propyl-9H-xanthen-2-yl) 4-propylcyclohexane-1-carboxylate
SMILESCCCc1ccc2c(c1F)Oc1c(cc(OC(=O)C3CCC(CCC)CC3)c(F)c1F)C2
InChIInChI=1S/C26H29F3O3/c1-3-5-15-7-9-17(10-8-15)26(30)31-20-14-19-13-18-12-11-16(6-4-2)21(27)24(18)32-25(19)23(29)22(20)28/h11-12,14-15,17H,3-10,13H2,1-2H3
InChIKeySZXGJRCKCWAQFN-UHFFFAOYSA-N
XLogP7.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4,5,6-trifluoro-7-propyl-9H-xanthen-3-yl) 4-(6-propyloxan-3-yl)cyclohexane-1-carboxylate
CID 118891427
3,4,5-trifluoro-6-propyl-2-[(4-propylphenyl)methoxy]-9H-xanthene
CID 118891088
3,4,5-trifluoro-2-propyl-6-[2-(5-propyloxan-2-yl)ethyl]-9H-xanthene
CID 118891441
6-[difluoro-(4-propylcyclohexyl)methoxy]-3,4,5-trifluoro-2-propyl-9H-xanthene
CID 118891189
3,4,5-trifluoro-2-propyl-6-[2-[5-(4-propylcyclohexyl)oxan-2-yl]ethyl]-9H-xanthene
CID 118891106
6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
CID 118891250
[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 19776135
(2,3-difluoro-4-pentylphenyl) 4-octylcyclohexane-1-carboxylate
CID 19103628
2-(2,3-difluoro-4-propylphenyl)-6-ethyl-3,4,5-trifluoro-9H-xanthene
CID 118891234
2-ethoxy-3,4,5-trifluoro-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-9H-xanthene
CID 118891426
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluoro-6-propyl-9H-xanthen-2-yl) 4-propylcyclohexane-1-carboxylate?
The IUPAC name of (3,4,5-trifluoro-6-propyl-9H-xanthen-2-yl) 4-propylcyclohexane-1-carboxylate (CID 118891401) is (3,4,5-trifluoro-6-propyl-9H-xanthen-2-yl) 4-propylcyclohexane-1-carboxylate.
What is the SMILES notation for (3,4,5-trifluoro-6-propyl-9H-xanthen-2-yl) 4-propylcyclohexane-1-carboxylate?
The canonical SMILES for (3,4,5-trifluoro-6-propyl-9H-xanthen-2-yl) 4-propylcyclohexane-1-carboxylate is CCCc1ccc2c(c1F)Oc1c(cc(OC(=O)C3CCC(CCC)CC3)c(F)c1F)C2.
What is the InChIKey of (3,4,5-trifluoro-6-propyl-9H-xanthen-2-yl) 4-propylcyclohexane-1-carboxylate?
The InChIKey is SZXGJRCKCWAQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3O3/c1-3-5-15-7-9-17(10-8-15)26(30)31-20-14-19-13-18-12-11-16(6-4-2)21(27)24(18)32-25(19)23(29)22(20)28/h11-12,14-15,17H,3-10,13H2,1-2H3.
What are the key properties of (3,4,5-trifluoro-6-propyl-9H-xanthen-2-yl) 4-propylcyclohexane-1-carboxylate?
(3,4,5-trifluoro-6-propyl-9H-xanthen-2-yl) 4-propylcyclohexane-1-carboxylate has a molecular weight of 446.51 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluoro-6-propyl-9H-xanthen-2-yl) 4-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 118891401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).