(4,5,6-trifluoro-7-propyl-9H-xanthen-3-yl) 4-(6-propyloxan-3-yl)cyclohexane-1-carboxylate

C31H37F3O4 — CID 118891427

IUPAC(4,5,6-trifluoro-7-propyl-9H-xanthen-3-yl) 4-(6-propyloxan-3-yl)cyclohexane-1-carboxylate
SMILESCCCc1cc2c(c(F)c1F)Oc1c(ccc(OC(=O)C3CCC(C4CCC(CCC)OC4)CC3)c1F)C2
InChIInChI=1S/C31H37F3O4/c1-3-5-20-15-23-16-21-12-14-25(27(33)29(21)38-30(23)28(34)26(20)32)37-31(35)19-9-7-18(8-10-19)22-11-13-24(6-4-2)36-17-22/h12,14-15,18-19,22,24H,3-11,13,16-17H2,1-2H3
InChIKeyBJCGPVUNJTYXMM-UHFFFAOYSA-N
MW530.63 g/mol
LogP8.06
Rot. Bonds7

About (4,5,6-trifluoro-7-propyl-9H-xanthen-3-yl) 4-(6-propyloxan-3-yl)cyclohexane-1-carboxylate

(4,5,6-trifluoro-7-propyl-9H-xanthen-3-yl) 4-(6-propyloxan-3-yl)cyclohexane-1-carboxylate (PubChem CID 118891427) has the molecular formula C31H37F3O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is (4,5,6-trifluoro-7-propyl-9H-xanthen-3-yl) 4-(6-propyloxan-3-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4,5,6-trifluoro-7-propyl-9H-xanthen-3-yl) 4-(6-propyloxan-3-yl)cyclohexane-1-carboxylate
PubChem CID118891427
Molecular FormulaC31H37F3O4
Molecular Weight530.63 g/mol
Exact Mass530.26
IUPAC Name(4,5,6-trifluoro-7-propyl-9H-xanthen-3-yl) 4-(6-propyloxan-3-yl)cyclohexane-1-carboxylate
SMILESCCCc1cc2c(c(F)c1F)Oc1c(ccc(OC(=O)C3CCC(C4CCC(CCC)OC4)CC3)c1F)C2
InChIInChI=1S/C31H37F3O4/c1-3-5-20-15-23-16-21-12-14-25(27(33)29(21)38-30(23)28(34)26(20)32)37-31(35)19-9-7-18(8-10-19)22-11-13-24(6-4-2)36-17-22/h12,14-15,18-19,22,24H,3-11,13,16-17H2,1-2H3
InChIKeyBJCGPVUNJTYXMM-UHFFFAOYSA-N
XLogP8.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4,5,6-trifluoro-7-propyl-9H-xanthen-3-yl) 4-(6-propyloxan-3-yl)cyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-(4-methoxycyclohexyl)-2-propyloxane;4,5,6-trifluoro-7-propyl-9H-xanthene-3-carbaldehyde
CID 144734076
3,4,5-trifluoro-2-propyl-6-[2-[5-(4-propylcyclohexyl)oxan-2-yl]ethyl]-9H-xanthene
CID 118891106
(3,4,5-trifluoro-6-propyl-9H-xanthen-2-yl) 4-propylcyclohexane-1-carboxylate
CID 118891401
6-ethoxy-3,4,5-trifluoro-2-[4-(6-propyloxan-3-yl)cyclohexyl]-9H-xanthene
CID 118890899
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
6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
CID 118891250
6-ethoxy-3,4,5-trifluoro-2-[6-[2-(4-propylcyclohexyl)ethyl]oxan-3-yl]-9H-xanthene
CID 118891203
[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 19776135
6-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-3,4,5-trifluoro-2-(6-propyloxan-3-yl)-9H-xanthene;ethane
CID 144733772
3,4,5-trifluoro-6-[(2-fluoro-4-propylphenyl)methoxy]-2-propyl-9H-xanthene
CID 118891069
3,4,5-trifluoro-6-[4-(3-fluoropropyl)cyclohexyl]-2-propyl-9H-xanthene
CID 118891238

Frequently Asked Questions

What is the IUPAC name of (4,5,6-trifluoro-7-propyl-9H-xanthen-3-yl) 4-(6-propyloxan-3-yl)cyclohexane-1-carboxylate?
The IUPAC name of (4,5,6-trifluoro-7-propyl-9H-xanthen-3-yl) 4-(6-propyloxan-3-yl)cyclohexane-1-carboxylate (CID 118891427) is (4,5,6-trifluoro-7-propyl-9H-xanthen-3-yl) 4-(6-propyloxan-3-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4,5,6-trifluoro-7-propyl-9H-xanthen-3-yl) 4-(6-propyloxan-3-yl)cyclohexane-1-carboxylate?
The canonical SMILES for (4,5,6-trifluoro-7-propyl-9H-xanthen-3-yl) 4-(6-propyloxan-3-yl)cyclohexane-1-carboxylate is CCCc1cc2c(c(F)c1F)Oc1c(ccc(OC(=O)C3CCC(C4CCC(CCC)OC4)CC3)c1F)C2.
What is the InChIKey of (4,5,6-trifluoro-7-propyl-9H-xanthen-3-yl) 4-(6-propyloxan-3-yl)cyclohexane-1-carboxylate?
The InChIKey is BJCGPVUNJTYXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3O4/c1-3-5-20-15-23-16-21-12-14-25(27(33)29(21)38-30(23)28(34)26(20)32)37-31(35)19-9-7-18(8-10-19)22-11-13-24(6-4-2)36-17-22/h12,14-15,18-19,22,24H,3-11,13,16-17H2,1-2H3.
What are the key properties of (4,5,6-trifluoro-7-propyl-9H-xanthen-3-yl) 4-(6-propyloxan-3-yl)cyclohexane-1-carboxylate?
(4,5,6-trifluoro-7-propyl-9H-xanthen-3-yl) 4-(6-propyloxan-3-yl)cyclohexane-1-carboxylate has a molecular weight of 530.63 g/mol, XLogP of 8.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,6-trifluoro-7-propyl-9H-xanthen-3-yl) 4-(6-propyloxan-3-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 118891427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).