6-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-3,4,5-trifluoro-2-(6-propyloxan-3-yl)-9H-xanthene;ethane

C37H48F6O3 — CID 144733772

IUPAC6-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-3,4,5-trifluoro-2-(6-propyloxan-3-yl)-9H-xanthene;ethane
SMILESCC.CC.CC.CCCc1ccc(C(F)(F)Oc2ccc3c(c2F)Oc2c(cc(C4CCC(CCC)OC4)c(F)c2F)C3)c(F)c1
InChIInChI=1S/C31H30F6O3.3C2H6/c1-3-5-17-7-11-23(24(32)13-17)31(36,37)40-25-12-9-18-14-20-15-22(19-8-10-21(6-4-2)38-16-19)26(33)28(35)30(20)39-29(18)27(25)34;3*1-2/h7,9,11-13,15,19,21H,3-6,8,10,14,16H2,1-2H3;3*1-2H3
InChIKeyDIBJCWJPNNBOBC-UHFFFAOYSA-N
MW654.78 g/mol
LogP12.16
Rot. Bonds8

About 6-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-3,4,5-trifluoro-2-(6-propyloxan-3-yl)-9H-xanthene;ethane

6-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-3,4,5-trifluoro-2-(6-propyloxan-3-yl)-9H-xanthene;ethane (PubChem CID 144733772) has the molecular formula C37H48F6O3 and a molecular weight of 654.78 g/mol. Its IUPAC name is 6-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-3,4,5-trifluoro-2-(6-propyloxan-3-yl)-9H-xanthene;ethane.

Molecular Properties

Compound Name6-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-3,4,5-trifluoro-2-(6-propyloxan-3-yl)-9H-xanthene;ethane
PubChem CID144733772
Molecular FormulaC37H48F6O3
Molecular Weight654.78 g/mol
Exact Mass654.35
IUPAC Name6-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-3,4,5-trifluoro-2-(6-propyloxan-3-yl)-9H-xanthene;ethane
SMILESCC.CC.CC.CCCc1ccc(C(F)(F)Oc2ccc3c(c2F)Oc2c(cc(C4CCC(CCC)OC4)c(F)c2F)C3)c(F)c1
InChIInChI=1S/C31H30F6O3.3C2H6/c1-3-5-17-7-11-23(24(32)13-17)31(36,37)40-25-12-9-18-14-20-15-22(19-8-10-21(6-4-2)38-16-19)26(33)28(35)30(20)39-29(18)27(25)34;3*1-2/h7,9,11-13,15,19,21H,3-6,8,10,14,16H2,1-2H3;3*1-2H3
InChIKeyDIBJCWJPNNBOBC-UHFFFAOYSA-N
XLogP12.16
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.78
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-3,4,5-trifluoro-2-(6-propyloxan-3-yl)-9H-xanthene;ethane with MolForge

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Related Compounds

6-ethoxy-3,4,5-trifluoro-2-[6-[2-(4-propylcyclohexyl)ethyl]oxan-3-yl]-9H-xanthene
CID 118891203
6-ethoxy-3,4,5-trifluoro-2-[4-(6-propyloxan-3-yl)cyclohexyl]-9H-xanthene
CID 118890899
6-ethoxy-3,4,5-trifluoro-2-(4-pentylcyclohexyl)-9H-xanthene
CID 118891126
6-[difluoro-(4-propylcyclohexyl)methoxy]-3,4,5-trifluoro-2-propyl-9H-xanthene
CID 118891189
5-[4-[2,3-difluoro-4-[2-(3-fluoro-4-propylphenyl)ethyl]phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 58535679
(4,5,6-trifluoro-7-propyl-9H-xanthen-3-yl) 4-(6-propyloxan-3-yl)cyclohexane-1-carboxylate
CID 118891427
5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxane
CID 20581932
3,4,5-trifluoro-6-[(2-fluoro-4-propylphenyl)methoxy]-2-propyl-9H-xanthene
CID 118891069
5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]-2-(2-fluoro-4-propylphenyl)oxane
CID 58535816
5-[2,3-difluoro-4-(2-fluoro-4-propylphenyl)phenyl]-2-(propoxymethyl)oxane
CID 126765229
2-[4-(2,2-difluoroethenyl)cyclohexyl]-6-ethoxy-3,4,5-trifluoro-9H-xanthene
CID 118891129
3,4,5-trifluoro-2-propyl-6-[2-(5-propyloxan-2-yl)ethyl]-9H-xanthene
CID 118891441

Frequently Asked Questions

What is the IUPAC name of 6-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-3,4,5-trifluoro-2-(6-propyloxan-3-yl)-9H-xanthene;ethane?
The IUPAC name of 6-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-3,4,5-trifluoro-2-(6-propyloxan-3-yl)-9H-xanthene;ethane (CID 144733772) is 6-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-3,4,5-trifluoro-2-(6-propyloxan-3-yl)-9H-xanthene;ethane.
What is the SMILES notation for 6-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-3,4,5-trifluoro-2-(6-propyloxan-3-yl)-9H-xanthene;ethane?
The canonical SMILES for 6-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-3,4,5-trifluoro-2-(6-propyloxan-3-yl)-9H-xanthene;ethane is CC.CC.CC.CCCc1ccc(C(F)(F)Oc2ccc3c(c2F)Oc2c(cc(C4CCC(CCC)OC4)c(F)c2F)C3)c(F)c1.
What is the InChIKey of 6-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-3,4,5-trifluoro-2-(6-propyloxan-3-yl)-9H-xanthene;ethane?
The InChIKey is DIBJCWJPNNBOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F6O3.3C2H6/c1-3-5-17-7-11-23(24(32)13-17)31(36,37)40-25-12-9-18-14-20-15-22(19-8-10-21(6-4-2)38-16-19)26(33)28(35)30(20)39-29(18)27(25)34;3*1-2/h7,9,11-13,15,19,21H,3-6,8,10,14,16H2,1-2H3;3*1-2H3.
What are the key properties of 6-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-3,4,5-trifluoro-2-(6-propyloxan-3-yl)-9H-xanthene;ethane?
6-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-3,4,5-trifluoro-2-(6-propyloxan-3-yl)-9H-xanthene;ethane has a molecular weight of 654.78 g/mol, XLogP of 12.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-3,4,5-trifluoro-2-(6-propyloxan-3-yl)-9H-xanthene;ethane is sourced from PubChem (CID 144733772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).