(4E)-7-[(1S,6R)-5-[(1S)-2-[(E,4S,5S)-3-(2,2-difluoroethyl)-4,5-dimethylhept-1-enyl]-4-(trifluoromethyl)cyclohex-2-en-1-yl]oxy-6-methylcyclohexa-2,4-dien-1-yl]oxy-4-ethylideneheptane-1,1-diol

C34H51F5O4 — CID 163448546

IUPAC(4E)-7-[(1S,6R)-5-[(1S)-2-[(E,4S,5S)-3-(2,2-difluoroethyl)-4,5-dimethylhept-1-enyl]-4-(trifluoromethyl)cyclohex-2-en-1-yl]oxy-6-methylcyclohexa-2,4-dien-1-yl]oxy-4-ethylideneheptane-1,1-diol
SMILESC/C=C(\CCCO[C@H]1C=CC=C(O[C@H]2CCC(C(F)(F)F)C=C2/C=C/C(CC(F)F)[C@@H](C)[C@@H](C)CC)[C@@H]1C)CCC(O)O
InChIInChI=1S/C34H51F5O4/c1-6-22(3)23(4)26(21-32(35)36)14-15-27-20-28(34(37,38)39)16-17-31(27)43-30-12-8-11-29(24(30)5)42-19-9-10-25(7-2)13-18-33(40)41/h7-8,11-12,14-15,20,22-24,26,28-29,31-33,40-41H,6,9-10,13,16-19,21H2,1-5H3/b15-14+,25-7+/t22-,23-,24+,26?,28?,29-,31-/m0/s1
InChIKeyBEPHDJUIGFOBBT-DWBHPYIWSA-N
MW618.77 g/mol
LogP9.07
Rot. Bonds17

About (4E)-7-[(1S,6R)-5-[(1S)-2-[(E,4S,5S)-3-(2,2-difluoroethyl)-4,5-dimethylhept-1-enyl]-4-(trifluoromethyl)cyclohex-2-en-1-yl]oxy-6-methylcyclohexa-2,4-dien-1-yl]oxy-4-ethylideneheptane-1,1-diol

(4E)-7-[(1S,6R)-5-[(1S)-2-[(E,4S,5S)-3-(2,2-difluoroethyl)-4,5-dimethylhept-1-enyl]-4-(trifluoromethyl)cyclohex-2-en-1-yl]oxy-6-methylcyclohexa-2,4-dien-1-yl]oxy-4-ethylideneheptane-1,1-diol (PubChem CID 163448546) has the molecular formula C34H51F5O4 and a molecular weight of 618.77 g/mol. Its IUPAC name is (4E)-7-[(1S,6R)-5-[(1S)-2-[(E,4S,5S)-3-(2,2-difluoroethyl)-4,5-dimethylhept-1-enyl]-4-(trifluoromethyl)cyclohex-2-en-1-yl]oxy-6-methylcyclohexa-2,4-dien-1-yl]oxy-4-ethylideneheptane-1,1-diol.

Molecular Properties

Compound Name(4E)-7-[(1S,6R)-5-[(1S)-2-[(E,4S,5S)-3-(2,2-difluoroethyl)-4,5-dimethylhept-1-enyl]-4-(trifluoromethyl)cyclohex-2-en-1-yl]oxy-6-methylcyclohexa-2,4-dien-1-yl]oxy-4-ethylideneheptane-1,1-diol
PubChem CID163448546
Molecular FormulaC34H51F5O4
Molecular Weight618.77 g/mol
Exact Mass618.37
IUPAC Name(4E)-7-[(1S,6R)-5-[(1S)-2-[(E,4S,5S)-3-(2,2-difluoroethyl)-4,5-dimethylhept-1-enyl]-4-(trifluoromethyl)cyclohex-2-en-1-yl]oxy-6-methylcyclohexa-2,4-dien-1-yl]oxy-4-ethylideneheptane-1,1-diol
SMILESC/C=C(\CCCO[C@H]1C=CC=C(O[C@H]2CCC(C(F)(F)F)C=C2/C=C/C(CC(F)F)[C@@H](C)[C@@H](C)CC)[C@@H]1C)CCC(O)O
InChIInChI=1S/C34H51F5O4/c1-6-22(3)23(4)26(21-32(35)36)14-15-27-20-28(34(37,38)39)16-17-31(27)43-30-12-8-11-29(24(30)5)42-19-9-10-25(7-2)13-18-33(40)41/h7-8,11-12,14-15,20,22-24,26,28-29,31-33,40-41H,6,9-10,13,16-19,21H2,1-5H3/b15-14+,25-7+/t22-,23-,24+,26?,28?,29-,31-/m0/s1
InChIKeyBEPHDJUIGFOBBT-DWBHPYIWSA-N
XLogP9.07
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.77
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4E)-7-[(1S,6R)-5-[(1S)-2-[(E,4S,5S)-3-(2,2-difluoroethyl)-4,5-dimethylhept-1-enyl]-4-(trifluoromethyl)cyclohex-2-en-1-yl]oxy-6-methylcyclohexa-2,4-dien-1-yl]oxy-4-ethylideneheptane-1,1-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-7-[(1S,6R)-5-[(1S)-2-[(E,4S,5S)-3-(2,2-difluoroethyl)-4,5-dimethylhept-1-enyl]-4-(trifluoromethyl)cyclohex-2-en-1-yl]oxy-6-methylcyclohexa-2,4-dien-1-yl]oxy-4-ethylideneheptane-1,1-diol?
The IUPAC name of (4E)-7-[(1S,6R)-5-[(1S)-2-[(E,4S,5S)-3-(2,2-difluoroethyl)-4,5-dimethylhept-1-enyl]-4-(trifluoromethyl)cyclohex-2-en-1-yl]oxy-6-methylcyclohexa-2,4-dien-1-yl]oxy-4-ethylideneheptane-1,1-diol (CID 163448546) is (4E)-7-[(1S,6R)-5-[(1S)-2-[(E,4S,5S)-3-(2,2-difluoroethyl)-4,5-dimethylhept-1-enyl]-4-(trifluoromethyl)cyclohex-2-en-1-yl]oxy-6-methylcyclohexa-2,4-dien-1-yl]oxy-4-ethylideneheptane-1,1-diol.
What is the SMILES notation for (4E)-7-[(1S,6R)-5-[(1S)-2-[(E,4S,5S)-3-(2,2-difluoroethyl)-4,5-dimethylhept-1-enyl]-4-(trifluoromethyl)cyclohex-2-en-1-yl]oxy-6-methylcyclohexa-2,4-dien-1-yl]oxy-4-ethylideneheptane-1,1-diol?
The canonical SMILES for (4E)-7-[(1S,6R)-5-[(1S)-2-[(E,4S,5S)-3-(2,2-difluoroethyl)-4,5-dimethylhept-1-enyl]-4-(trifluoromethyl)cyclohex-2-en-1-yl]oxy-6-methylcyclohexa-2,4-dien-1-yl]oxy-4-ethylideneheptane-1,1-diol is C/C=C(\CCCO[C@H]1C=CC=C(O[C@H]2CCC(C(F)(F)F)C=C2/C=C/C(CC(F)F)[C@@H](C)[C@@H](C)CC)[C@@H]1C)CCC(O)O.
What is the InChIKey of (4E)-7-[(1S,6R)-5-[(1S)-2-[(E,4S,5S)-3-(2,2-difluoroethyl)-4,5-dimethylhept-1-enyl]-4-(trifluoromethyl)cyclohex-2-en-1-yl]oxy-6-methylcyclohexa-2,4-dien-1-yl]oxy-4-ethylideneheptane-1,1-diol?
The InChIKey is BEPHDJUIGFOBBT-DWBHPYIWSA-N. The full InChI is InChI=1S/C34H51F5O4/c1-6-22(3)23(4)26(21-32(35)36)14-15-27-20-28(34(37,38)39)16-17-31(27)43-30-12-8-11-29(24(30)5)42-19-9-10-25(7-2)13-18-33(40)41/h7-8,11-12,14-15,20,22-24,26,28-29,31-33,40-41H,6,9-10,13,16-19,21H2,1-5H3/b15-14+,25-7+/t22-,23-,24+,26?,28?,29-,31-/m0/s1.
What are the key properties of (4E)-7-[(1S,6R)-5-[(1S)-2-[(E,4S,5S)-3-(2,2-difluoroethyl)-4,5-dimethylhept-1-enyl]-4-(trifluoromethyl)cyclohex-2-en-1-yl]oxy-6-methylcyclohexa-2,4-dien-1-yl]oxy-4-ethylideneheptane-1,1-diol?
(4E)-7-[(1S,6R)-5-[(1S)-2-[(E,4S,5S)-3-(2,2-difluoroethyl)-4,5-dimethylhept-1-enyl]-4-(trifluoromethyl)cyclohex-2-en-1-yl]oxy-6-methylcyclohexa-2,4-dien-1-yl]oxy-4-ethylideneheptane-1,1-diol has a molecular weight of 618.77 g/mol, XLogP of 9.07, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-7-[(1S,6R)-5-[(1S)-2-[(E,4S,5S)-3-(2,2-difluoroethyl)-4,5-dimethylhept-1-enyl]-4-(trifluoromethyl)cyclohex-2-en-1-yl]oxy-6-methylcyclohexa-2,4-dien-1-yl]oxy-4-ethylideneheptane-1,1-diol is sourced from PubChem (CID 163448546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).