1,3-bis(4-ethenylphenoxy)-2,4-difluoro-5-[(3E,5Z)-nona-3,5,8-trien-4-yl]oxy-6-(trifluoromethyl)benzene

C32H27F5O3 — CID 139308726

IUPAC1,3-bis(4-ethenylphenoxy)-2,4-difluoro-5-[(3E,5Z)-nona-3,5,8-trien-4-yl]oxy-6-(trifluoromethyl)benzene
SMILESC=CC/C=C\C(=C/CC)Oc1c(F)c(Oc2ccc(C=C)cc2)c(F)c(Oc2ccc(C=C)cc2)c1C(F)(F)F
InChIInChI=1S/C32H27F5O3/c1-5-9-10-12-23(11-6-2)38-29-26(32(35,36)37)30(39-24-17-13-21(7-3)14-18-24)28(34)31(27(29)33)40-25-19-15-22(8-4)16-20-25/h5,7-8,10-20H,1,3-4,6,9H2,2H3/b12-10-,23-11+
InChIKeyNVOAQQWDYDHWFE-CPDDPPPHSA-N
MW554.56 g/mol
LogP10.66
Rot. Bonds12

About 1,3-bis(4-ethenylphenoxy)-2,4-difluoro-5-[(3E,5Z)-nona-3,5,8-trien-4-yl]oxy-6-(trifluoromethyl)benzene

1,3-bis(4-ethenylphenoxy)-2,4-difluoro-5-[(3E,5Z)-nona-3,5,8-trien-4-yl]oxy-6-(trifluoromethyl)benzene (PubChem CID 139308726) has the molecular formula C32H27F5O3 and a molecular weight of 554.56 g/mol. Its IUPAC name is 1,3-bis(4-ethenylphenoxy)-2,4-difluoro-5-[(3E,5Z)-nona-3,5,8-trien-4-yl]oxy-6-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1,3-bis(4-ethenylphenoxy)-2,4-difluoro-5-[(3E,5Z)-nona-3,5,8-trien-4-yl]oxy-6-(trifluoromethyl)benzene
PubChem CID139308726
Molecular FormulaC32H27F5O3
Molecular Weight554.56 g/mol
Exact Mass554.19
IUPAC Name1,3-bis(4-ethenylphenoxy)-2,4-difluoro-5-[(3E,5Z)-nona-3,5,8-trien-4-yl]oxy-6-(trifluoromethyl)benzene
SMILESC=CC/C=C\C(=C/CC)Oc1c(F)c(Oc2ccc(C=C)cc2)c(F)c(Oc2ccc(C=C)cc2)c1C(F)(F)F
InChIInChI=1S/C32H27F5O3/c1-5-9-10-12-23(11-6-2)38-29-26(32(35,36)37)30(39-24-17-13-21(7-3)14-18-24)28(34)31(27(29)33)40-25-19-15-22(8-4)16-20-25/h5,7-8,10-20H,1,3-4,6,9H2,2H3/b12-10-,23-11+
InChIKeyNVOAQQWDYDHWFE-CPDDPPPHSA-N
XLogP10.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.56
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1,3-bis(4-ethenylphenoxy)-2,4-difluoro-5-[(3E,5Z)-nona-3,5,8-trien-4-yl]oxy-6-(trifluoromethyl)benzene 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 1,3-bis(4-ethenylphenoxy)-2,4-difluoro-5-[(3E,5Z)-nona-3,5,8-trien-4-yl]oxy-6-(trifluoromethyl)benzene?
The IUPAC name of 1,3-bis(4-ethenylphenoxy)-2,4-difluoro-5-[(3E,5Z)-nona-3,5,8-trien-4-yl]oxy-6-(trifluoromethyl)benzene (CID 139308726) is 1,3-bis(4-ethenylphenoxy)-2,4-difluoro-5-[(3E,5Z)-nona-3,5,8-trien-4-yl]oxy-6-(trifluoromethyl)benzene.
What is the SMILES notation for 1,3-bis(4-ethenylphenoxy)-2,4-difluoro-5-[(3E,5Z)-nona-3,5,8-trien-4-yl]oxy-6-(trifluoromethyl)benzene?
The canonical SMILES for 1,3-bis(4-ethenylphenoxy)-2,4-difluoro-5-[(3E,5Z)-nona-3,5,8-trien-4-yl]oxy-6-(trifluoromethyl)benzene is C=CC/C=C\C(=C/CC)Oc1c(F)c(Oc2ccc(C=C)cc2)c(F)c(Oc2ccc(C=C)cc2)c1C(F)(F)F.
What is the InChIKey of 1,3-bis(4-ethenylphenoxy)-2,4-difluoro-5-[(3E,5Z)-nona-3,5,8-trien-4-yl]oxy-6-(trifluoromethyl)benzene?
The InChIKey is NVOAQQWDYDHWFE-CPDDPPPHSA-N. The full InChI is InChI=1S/C32H27F5O3/c1-5-9-10-12-23(11-6-2)38-29-26(32(35,36)37)30(39-24-17-13-21(7-3)14-18-24)28(34)31(27(29)33)40-25-19-15-22(8-4)16-20-25/h5,7-8,10-20H,1,3-4,6,9H2,2H3/b12-10-,23-11+.
What are the key properties of 1,3-bis(4-ethenylphenoxy)-2,4-difluoro-5-[(3E,5Z)-nona-3,5,8-trien-4-yl]oxy-6-(trifluoromethyl)benzene?
1,3-bis(4-ethenylphenoxy)-2,4-difluoro-5-[(3E,5Z)-nona-3,5,8-trien-4-yl]oxy-6-(trifluoromethyl)benzene has a molecular weight of 554.56 g/mol, XLogP of 10.66, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-ethenylphenoxy)-2,4-difluoro-5-[(3E,5Z)-nona-3,5,8-trien-4-yl]oxy-6-(trifluoromethyl)benzene is sourced from PubChem (CID 139308726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).