(5R)-5-[(1R)-4-butyl-2-fluorocyclohexa-2,4-dien-1-yl]-2-[(1R,4S)-4-[[(1R)-3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohex-2-en-1-yl]-1,3-difluorocyclohexa-1,3-diene

C30H28F12O — CID 90392787

IUPAC(5R)-5-[(1R)-4-butyl-2-fluorocyclohexa-2,4-dien-1-yl]-2-[(1R,4S)-4-[[(1R)-3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohex-2-en-1-yl]-1,3-difluorocyclohexa-1,3-diene
SMILESCCCCC1=CC[C@H]([C@H]2C=C(F)C([C@H]3C=C(F)[C@@H](C(F)(F)O[C@H]4C=C(F)C(C(F)(F)F)=C(F)C4)C(F)C3)=C(F)C2)C(F)=C1
InChIInChI=1S/C30H28F12O/c1-2-3-4-14-5-6-18(19(31)7-14)15-8-20(32)26(21(33)9-15)16-10-22(34)28(23(35)11-16)30(41,42)43-17-12-24(36)27(25(37)13-17)29(38,39)40/h5,7-8,10,12,15-18,23,28H,2-4,6,9,11,13H2,1H3/t15-,16-,17-,18+,23?,28+/m0/s1
InChIKeyJQIFTUOQQUWFIV-XRCYFGDWSA-N
MW632.53 g/mol
LogP10.92
Rot. Bonds8

About (5R)-5-[(1R)-4-butyl-2-fluorocyclohexa-2,4-dien-1-yl]-2-[(1R,4S)-4-[[(1R)-3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohex-2-en-1-yl]-1,3-difluorocyclohexa-1,3-diene

(5R)-5-[(1R)-4-butyl-2-fluorocyclohexa-2,4-dien-1-yl]-2-[(1R,4S)-4-[[(1R)-3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohex-2-en-1-yl]-1,3-difluorocyclohexa-1,3-diene (PubChem CID 90392787) has the molecular formula C30H28F12O and a molecular weight of 632.53 g/mol. Its IUPAC name is (5R)-5-[(1R)-4-butyl-2-fluorocyclohexa-2,4-dien-1-yl]-2-[(1R,4S)-4-[[(1R)-3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohex-2-en-1-yl]-1,3-difluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name(5R)-5-[(1R)-4-butyl-2-fluorocyclohexa-2,4-dien-1-yl]-2-[(1R,4S)-4-[[(1R)-3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohex-2-en-1-yl]-1,3-difluorocyclohexa-1,3-diene
PubChem CID90392787
Molecular FormulaC30H28F12O
Molecular Weight632.53 g/mol
Exact Mass632.19
IUPAC Name(5R)-5-[(1R)-4-butyl-2-fluorocyclohexa-2,4-dien-1-yl]-2-[(1R,4S)-4-[[(1R)-3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohex-2-en-1-yl]-1,3-difluorocyclohexa-1,3-diene
SMILESCCCCC1=CC[C@H]([C@H]2C=C(F)C([C@H]3C=C(F)[C@@H](C(F)(F)O[C@H]4C=C(F)C(C(F)(F)F)=C(F)C4)C(F)C3)=C(F)C2)C(F)=C1
InChIInChI=1S/C30H28F12O/c1-2-3-4-14-5-6-18(19(31)7-14)15-8-20(32)26(21(33)9-15)16-10-22(34)28(23(35)11-16)30(41,42)43-17-12-24(36)27(25(37)13-17)29(38,39)40/h5,7-8,10,12,15-18,23,28H,2-4,6,9,11,13H2,1H3/t15-,16-,17-,18+,23?,28+/m0/s1
InChIKeyJQIFTUOQQUWFIV-XRCYFGDWSA-N
XLogP10.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.53
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (5R)-5-[(1R)-4-butyl-2-fluorocyclohexa-2,4-dien-1-yl]-2-[(1R,4S)-4-[[(1R)-3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohex-2-en-1-yl]-1,3-difluorocyclohexa-1,3-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1R)-4-butyl-2-fluorocyclohexa-2,4-dien-1-yl]-2-[(1R,4S)-4-[[(1R)-3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohex-2-en-1-yl]-1,3-difluorocyclohexa-1,3-diene?
The IUPAC name of (5R)-5-[(1R)-4-butyl-2-fluorocyclohexa-2,4-dien-1-yl]-2-[(1R,4S)-4-[[(1R)-3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohex-2-en-1-yl]-1,3-difluorocyclohexa-1,3-diene (CID 90392787) is (5R)-5-[(1R)-4-butyl-2-fluorocyclohexa-2,4-dien-1-yl]-2-[(1R,4S)-4-[[(1R)-3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohex-2-en-1-yl]-1,3-difluorocyclohexa-1,3-diene.
What is the SMILES notation for (5R)-5-[(1R)-4-butyl-2-fluorocyclohexa-2,4-dien-1-yl]-2-[(1R,4S)-4-[[(1R)-3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohex-2-en-1-yl]-1,3-difluorocyclohexa-1,3-diene?
The canonical SMILES for (5R)-5-[(1R)-4-butyl-2-fluorocyclohexa-2,4-dien-1-yl]-2-[(1R,4S)-4-[[(1R)-3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohex-2-en-1-yl]-1,3-difluorocyclohexa-1,3-diene is CCCCC1=CC[C@H]([C@H]2C=C(F)C([C@H]3C=C(F)[C@@H](C(F)(F)O[C@H]4C=C(F)C(C(F)(F)F)=C(F)C4)C(F)C3)=C(F)C2)C(F)=C1.
What is the InChIKey of (5R)-5-[(1R)-4-butyl-2-fluorocyclohexa-2,4-dien-1-yl]-2-[(1R,4S)-4-[[(1R)-3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohex-2-en-1-yl]-1,3-difluorocyclohexa-1,3-diene?
The InChIKey is JQIFTUOQQUWFIV-XRCYFGDWSA-N. The full InChI is InChI=1S/C30H28F12O/c1-2-3-4-14-5-6-18(19(31)7-14)15-8-20(32)26(21(33)9-15)16-10-22(34)28(23(35)11-16)30(41,42)43-17-12-24(36)27(25(37)13-17)29(38,39)40/h5,7-8,10,12,15-18,23,28H,2-4,6,9,11,13H2,1H3/t15-,16-,17-,18+,23?,28+/m0/s1.
What are the key properties of (5R)-5-[(1R)-4-butyl-2-fluorocyclohexa-2,4-dien-1-yl]-2-[(1R,4S)-4-[[(1R)-3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohex-2-en-1-yl]-1,3-difluorocyclohexa-1,3-diene?
(5R)-5-[(1R)-4-butyl-2-fluorocyclohexa-2,4-dien-1-yl]-2-[(1R,4S)-4-[[(1R)-3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohex-2-en-1-yl]-1,3-difluorocyclohexa-1,3-diene has a molecular weight of 632.53 g/mol, XLogP of 10.92, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1R)-4-butyl-2-fluorocyclohexa-2,4-dien-1-yl]-2-[(1R,4S)-4-[[(1R)-3,5-difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohex-2-en-1-yl]-1,3-difluorocyclohexa-1,3-diene is sourced from PubChem (CID 90392787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).