2-[3-butoxy-5-[[4-[4-(trifluoromethyl)phenoxy]cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethane-1,1-diol

C26H29F3O5 — CID 162605010

IUPAC2-[3-butoxy-5-[[4-[4-(trifluoromethyl)phenoxy]cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethane-1,1-diol
SMILESCCCCOc1cc(CC(O)O)cc(OCC2C=CC(Oc3ccc(C(F)(F)F)cc3)=CC2)c1
InChIInChI=1S/C26H29F3O5/c1-2-3-12-32-23-13-19(15-25(30)31)14-24(16-23)33-17-18-4-8-21(9-5-18)34-22-10-6-20(7-11-22)26(27,28)29/h4,6-11,13-14,16,18,25,30-31H,2-3,5,12,15,17H2,1H3
InChIKeyGETLBJSQKQXOLC-UHFFFAOYSA-N
MW478.51 g/mol
LogP5.66
Rot. Bonds11

About 2-[3-butoxy-5-[[4-[4-(trifluoromethyl)phenoxy]cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethane-1,1-diol

2-[3-butoxy-5-[[4-[4-(trifluoromethyl)phenoxy]cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethane-1,1-diol (PubChem CID 162605010) has the molecular formula C26H29F3O5 and a molecular weight of 478.51 g/mol. Its IUPAC name is 2-[3-butoxy-5-[[4-[4-(trifluoromethyl)phenoxy]cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[3-butoxy-5-[[4-[4-(trifluoromethyl)phenoxy]cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethane-1,1-diol
PubChem CID162605010
Molecular FormulaC26H29F3O5
Molecular Weight478.51 g/mol
Exact Mass478.20
IUPAC Name2-[3-butoxy-5-[[4-[4-(trifluoromethyl)phenoxy]cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethane-1,1-diol
SMILESCCCCOc1cc(CC(O)O)cc(OCC2C=CC(Oc3ccc(C(F)(F)F)cc3)=CC2)c1
InChIInChI=1S/C26H29F3O5/c1-2-3-12-32-23-13-19(15-25(30)31)14-24(16-23)33-17-18-4-8-21(9-5-18)34-22-10-6-20(7-11-22)26(27,28)29/h4,6-11,13-14,16,18,25,30-31H,2-3,5,12,15,17H2,1H3
InChIKeyGETLBJSQKQXOLC-UHFFFAOYSA-N
XLogP5.66
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-butoxy-5-[[4-[4-(trifluoromethyl)phenoxy]cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethane-1,1-diol?
The IUPAC name of 2-[3-butoxy-5-[[4-[4-(trifluoromethyl)phenoxy]cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethane-1,1-diol (CID 162605010) is 2-[3-butoxy-5-[[4-[4-(trifluoromethyl)phenoxy]cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethane-1,1-diol.
What is the SMILES notation for 2-[3-butoxy-5-[[4-[4-(trifluoromethyl)phenoxy]cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethane-1,1-diol?
The canonical SMILES for 2-[3-butoxy-5-[[4-[4-(trifluoromethyl)phenoxy]cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethane-1,1-diol is CCCCOc1cc(CC(O)O)cc(OCC2C=CC(Oc3ccc(C(F)(F)F)cc3)=CC2)c1.
What is the InChIKey of 2-[3-butoxy-5-[[4-[4-(trifluoromethyl)phenoxy]cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethane-1,1-diol?
The InChIKey is GETLBJSQKQXOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3O5/c1-2-3-12-32-23-13-19(15-25(30)31)14-24(16-23)33-17-18-4-8-21(9-5-18)34-22-10-6-20(7-11-22)26(27,28)29/h4,6-11,13-14,16,18,25,30-31H,2-3,5,12,15,17H2,1H3.
What are the key properties of 2-[3-butoxy-5-[[4-[4-(trifluoromethyl)phenoxy]cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethane-1,1-diol?
2-[3-butoxy-5-[[4-[4-(trifluoromethyl)phenoxy]cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethane-1,1-diol has a molecular weight of 478.51 g/mol, XLogP of 5.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butoxy-5-[[4-[4-(trifluoromethyl)phenoxy]cyclohexa-2,4-dien-1-yl]methoxy]phenyl]ethane-1,1-diol is sourced from PubChem (CID 162605010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).