(5R)-5-[(4S,5E)-3,5-difluoro-7-[(1R,4R)-2-fluoro-4-methylcyclohex-2-en-1-yl]hepta-1,5-dien-4-yl]-2-[difluoro(3,5,5,5-tetrafluoropentoxy)methyl]-1,3-difluorocyclohexa-1,3-diene

C26H29F11O — CID 90392779

IUPAC(5R)-5-[(4S,5E)-3,5-difluoro-7-[(1R,4R)-2-fluoro-4-methylcyclohex-2-en-1-yl]hepta-1,5-dien-4-yl]-2-[difluoro(3,5,5,5-tetrafluoropentoxy)methyl]-1,3-difluorocyclohexa-1,3-diene
SMILESC=CC(F)[C@@H](/C(F)=C\C[C@H]1CC[C@@H](C)C=C1F)[C@H]1C=C(F)C(C(F)(F)OCCC(F)CC(F)(F)F)=C(F)C1
InChIInChI=1S/C26H29F11O/c1-3-18(28)23(19(29)7-6-15-5-4-14(2)10-20(15)30)16-11-21(31)24(22(32)12-16)26(36,37)38-9-8-17(27)13-25(33,34)35/h3,7,10-11,14-18,23H,1,4-6,8-9,12-13H2,2H3/b19-7+/t14-,15-,16+,17?,18?,23+/m1/s1
InChIKeyKMZQBUVJCDPMFX-KHICOYOISA-N
MW566.50 g/mol
LogP9.66
Rot. Bonds12

About (5R)-5-[(4S,5E)-3,5-difluoro-7-[(1R,4R)-2-fluoro-4-methylcyclohex-2-en-1-yl]hepta-1,5-dien-4-yl]-2-[difluoro(3,5,5,5-tetrafluoropentoxy)methyl]-1,3-difluorocyclohexa-1,3-diene

(5R)-5-[(4S,5E)-3,5-difluoro-7-[(1R,4R)-2-fluoro-4-methylcyclohex-2-en-1-yl]hepta-1,5-dien-4-yl]-2-[difluoro(3,5,5,5-tetrafluoropentoxy)methyl]-1,3-difluorocyclohexa-1,3-diene (PubChem CID 90392779) has the molecular formula C26H29F11O and a molecular weight of 566.50 g/mol. Its IUPAC name is (5R)-5-[(4S,5E)-3,5-difluoro-7-[(1R,4R)-2-fluoro-4-methylcyclohex-2-en-1-yl]hepta-1,5-dien-4-yl]-2-[difluoro(3,5,5,5-tetrafluoropentoxy)methyl]-1,3-difluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name(5R)-5-[(4S,5E)-3,5-difluoro-7-[(1R,4R)-2-fluoro-4-methylcyclohex-2-en-1-yl]hepta-1,5-dien-4-yl]-2-[difluoro(3,5,5,5-tetrafluoropentoxy)methyl]-1,3-difluorocyclohexa-1,3-diene
PubChem CID90392779
Molecular FormulaC26H29F11O
Molecular Weight566.50 g/mol
Exact Mass566.20
IUPAC Name(5R)-5-[(4S,5E)-3,5-difluoro-7-[(1R,4R)-2-fluoro-4-methylcyclohex-2-en-1-yl]hepta-1,5-dien-4-yl]-2-[difluoro(3,5,5,5-tetrafluoropentoxy)methyl]-1,3-difluorocyclohexa-1,3-diene
SMILESC=CC(F)[C@@H](/C(F)=C\C[C@H]1CC[C@@H](C)C=C1F)[C@H]1C=C(F)C(C(F)(F)OCCC(F)CC(F)(F)F)=C(F)C1
InChIInChI=1S/C26H29F11O/c1-3-18(28)23(19(29)7-6-15-5-4-14(2)10-20(15)30)16-11-21(31)24(22(32)12-16)26(36,37)38-9-8-17(27)13-25(33,34)35/h3,7,10-11,14-18,23H,1,4-6,8-9,12-13H2,2H3/b19-7+/t14-,15-,16+,17?,18?,23+/m1/s1
InChIKeyKMZQBUVJCDPMFX-KHICOYOISA-N
XLogP9.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.50
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4S,5E)-3,5-difluoro-7-[(1R,4R)-2-fluoro-4-methylcyclohex-2-en-1-yl]hepta-1,5-dien-4-yl]-2-[difluoro(3,5,5,5-tetrafluoropentoxy)methyl]-1,3-difluorocyclohexa-1,3-diene?
The IUPAC name of (5R)-5-[(4S,5E)-3,5-difluoro-7-[(1R,4R)-2-fluoro-4-methylcyclohex-2-en-1-yl]hepta-1,5-dien-4-yl]-2-[difluoro(3,5,5,5-tetrafluoropentoxy)methyl]-1,3-difluorocyclohexa-1,3-diene (CID 90392779) is (5R)-5-[(4S,5E)-3,5-difluoro-7-[(1R,4R)-2-fluoro-4-methylcyclohex-2-en-1-yl]hepta-1,5-dien-4-yl]-2-[difluoro(3,5,5,5-tetrafluoropentoxy)methyl]-1,3-difluorocyclohexa-1,3-diene.
What is the SMILES notation for (5R)-5-[(4S,5E)-3,5-difluoro-7-[(1R,4R)-2-fluoro-4-methylcyclohex-2-en-1-yl]hepta-1,5-dien-4-yl]-2-[difluoro(3,5,5,5-tetrafluoropentoxy)methyl]-1,3-difluorocyclohexa-1,3-diene?
The canonical SMILES for (5R)-5-[(4S,5E)-3,5-difluoro-7-[(1R,4R)-2-fluoro-4-methylcyclohex-2-en-1-yl]hepta-1,5-dien-4-yl]-2-[difluoro(3,5,5,5-tetrafluoropentoxy)methyl]-1,3-difluorocyclohexa-1,3-diene is C=CC(F)[C@@H](/C(F)=C\C[C@H]1CC[C@@H](C)C=C1F)[C@H]1C=C(F)C(C(F)(F)OCCC(F)CC(F)(F)F)=C(F)C1.
What is the InChIKey of (5R)-5-[(4S,5E)-3,5-difluoro-7-[(1R,4R)-2-fluoro-4-methylcyclohex-2-en-1-yl]hepta-1,5-dien-4-yl]-2-[difluoro(3,5,5,5-tetrafluoropentoxy)methyl]-1,3-difluorocyclohexa-1,3-diene?
The InChIKey is KMZQBUVJCDPMFX-KHICOYOISA-N. The full InChI is InChI=1S/C26H29F11O/c1-3-18(28)23(19(29)7-6-15-5-4-14(2)10-20(15)30)16-11-21(31)24(22(32)12-16)26(36,37)38-9-8-17(27)13-25(33,34)35/h3,7,10-11,14-18,23H,1,4-6,8-9,12-13H2,2H3/b19-7+/t14-,15-,16+,17?,18?,23+/m1/s1.
What are the key properties of (5R)-5-[(4S,5E)-3,5-difluoro-7-[(1R,4R)-2-fluoro-4-methylcyclohex-2-en-1-yl]hepta-1,5-dien-4-yl]-2-[difluoro(3,5,5,5-tetrafluoropentoxy)methyl]-1,3-difluorocyclohexa-1,3-diene?
(5R)-5-[(4S,5E)-3,5-difluoro-7-[(1R,4R)-2-fluoro-4-methylcyclohex-2-en-1-yl]hepta-1,5-dien-4-yl]-2-[difluoro(3,5,5,5-tetrafluoropentoxy)methyl]-1,3-difluorocyclohexa-1,3-diene has a molecular weight of 566.50 g/mol, XLogP of 9.66, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4S,5E)-3,5-difluoro-7-[(1R,4R)-2-fluoro-4-methylcyclohex-2-en-1-yl]hepta-1,5-dien-4-yl]-2-[difluoro(3,5,5,5-tetrafluoropentoxy)methyl]-1,3-difluorocyclohexa-1,3-diene is sourced from PubChem (CID 90392779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).