[3-(trifluoromethyl)phenyl] 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate

C28H29F3O3 — CID 123445955

IUPAC[3-(trifluoromethyl)phenyl] 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCOc1cc(C)c(C=CC(C)=CC=CC(C)=CC(=O)Oc2cccc(C(F)(F)F)c2)c(C)c1C
InChIInChI=1S/C28H29F3O3/c1-18(13-14-25-20(3)16-26(33-6)22(5)21(25)4)9-7-10-19(2)15-27(32)34-24-12-8-11-23(17-24)28(29,30)31/h7-17H,1-6H3
InChIKeyMAQOSONXDCBTRZ-UHFFFAOYSA-N
MW470.53 g/mol
LogP7.71
Rot. Bonds7

About [3-(trifluoromethyl)phenyl] 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate

[3-(trifluoromethyl)phenyl] 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 123445955) has the molecular formula C28H29F3O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
PubChem CID123445955
Molecular FormulaC28H29F3O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name[3-(trifluoromethyl)phenyl] 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCOc1cc(C)c(C=CC(C)=CC=CC(C)=CC(=O)Oc2cccc(C(F)(F)F)c2)c(C)c1C
InChIInChI=1S/C28H29F3O3/c1-18(13-14-25-20(3)16-26(33-6)22(5)21(25)4)9-7-10-19(2)15-27(32)34-24-12-8-11-23(17-24)28(29,30)31/h7-17H,1-6H3
InChIKeyMAQOSONXDCBTRZ-UHFFFAOYSA-N
XLogP7.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate (CID 123445955) is [3-(trifluoromethyl)phenyl] 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate is COc1cc(C)c(C=CC(C)=CC=CC(C)=CC(=O)Oc2cccc(C(F)(F)F)c2)c(C)c1C.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The InChIKey is MAQOSONXDCBTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3O3/c1-18(13-14-25-20(3)16-26(33-6)22(5)21(25)4)9-7-10-19(2)15-27(32)34-24-12-8-11-23(17-24)28(29,30)31/h7-17H,1-6H3.
What are the key properties of [3-(trifluoromethyl)phenyl] 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
[3-(trifluoromethyl)phenyl] 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate has a molecular weight of 470.53 g/mol, XLogP of 7.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 123445955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).