(2E,4E,6Z)-7-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid

C24H32F2O3 — CID 59076822

IUPAC(2E,4E,6Z)-7-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid
SMILESC/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIInChI=1S/C24H32F2O3/c1-15(2)18-12-19(17(4)10-8-9-16(3)11-22(27)28)23(29-14-21(25)26)20(13-18)24(5,6)7/h8-13,15,21H,14H2,1-7H3,(H,27,28)/b9-8+,16-11+,17-10-
InChIKeyUDZORQKBUUAXRS-HNBVHFCESA-N
MW406.51 g/mol
LogP6.74
Rot. Bonds8

About (2E,4E,6Z)-7-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid

(2E,4E,6Z)-7-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid (PubChem CID 59076822) has the molecular formula C24H32F2O3 and a molecular weight of 406.51 g/mol. Its IUPAC name is (2E,4E,6Z)-7-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6Z)-7-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid
PubChem CID59076822
Molecular FormulaC24H32F2O3
Molecular Weight406.51 g/mol
Exact Mass406.23
IUPAC Name(2E,4E,6Z)-7-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid
SMILESC/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIInChI=1S/C24H32F2O3/c1-15(2)18-12-19(17(4)10-8-9-16(3)11-22(27)28)23(29-14-21(25)26)20(13-18)24(5,6)7/h8-13,15,21H,14H2,1-7H3,(H,27,28)/b9-8+,16-11+,17-10-
InChIKeyUDZORQKBUUAXRS-HNBVHFCESA-N
XLogP6.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2E,4E,6E)-7-(3,5-ditert-butyl-2-pentoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 10432631
7-(2-butoxy-3-tert-butyl-5-ethylphenyl)-3-methylocta-2,4,6-trienoic acid
CID 85074545
7-(3,5-ditert-butyl-2-octoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 85060850
7-[2-(2,2-difluoroethoxy)-3-propan-2-yl-5-pyridin-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid
CID 85041146
(2E,4E,6Z)-7-(4,5-ditert-butyl-2-propoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 142517714
ethyl (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoate
CID 10872705
ethyl (2E,4E,6E)-7-(3,5-ditert-butyl-2-ethoxyphenyl)-3-methylocta-2,4,6-trienoate
CID 87625420
(2E,4E,6E)-7-(3,5-ditert-butyl-4-undecoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 24785449
(2E,4E,6E)-7-[3-tert-butyl-4-(1-methoxyethoxymethoxy)phenyl]-3-methylocta-2,4,6-trienoate
CID 18371149
(E)-3-(3-tert-butyl-2-ethoxy-5-methylphenyl)but-2-enoic acid
CID 83959280
(E)-3-[4-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
CID 10206438
3-[3-[3,5-ditert-butyl-2-(2,2-difluoroethoxy)phenyl]-1H-indol-5-yl]but-2-enoic acid
CID 86594129

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-7-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6Z)-7-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid (CID 59076822) is (2E,4E,6Z)-7-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6Z)-7-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6Z)-7-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid is C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)C)cc(C(C)(C)C)c1OCC(F)F.
What is the InChIKey of (2E,4E,6Z)-7-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid?
The InChIKey is UDZORQKBUUAXRS-HNBVHFCESA-N. The full InChI is InChI=1S/C24H32F2O3/c1-15(2)18-12-19(17(4)10-8-9-16(3)11-22(27)28)23(29-14-21(25)26)20(13-18)24(5,6)7/h8-13,15,21H,14H2,1-7H3,(H,27,28)/b9-8+,16-11+,17-10-.
What are the key properties of (2E,4E,6Z)-7-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid?
(2E,4E,6Z)-7-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid has a molecular weight of 406.51 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-7-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 59076822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).