5-[2-[3,5-di(propan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid

C26H32F4O3 — CID 85060845

IUPAC5-[2-[3,5-di(propan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC(C=CC1=C(c2cc(C(C)C)cc(C(C)C)c2OCC(F)(F)C(F)F)CCC1)=CC(=O)O
InChIInChI=1S/C26H32F4O3/c1-15(2)19-12-21(16(3)4)24(33-14-26(29,30)25(27)28)22(13-19)20-8-6-7-18(20)10-9-17(5)11-23(31)32/h9-13,15-16,25H,6-8,14H2,1-5H3,(H,31,32)
InChIKeyTWHGDSDNYKIZBT-UHFFFAOYSA-N
MW468.53 g/mol
LogP7.74
Rot. Bonds10

About 5-[2-[3,5-di(propan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid

5-[2-[3,5-di(propan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 85060845) has the molecular formula C26H32F4O3 and a molecular weight of 468.53 g/mol. Its IUPAC name is 5-[2-[3,5-di(propan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name5-[2-[3,5-di(propan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid
PubChem CID85060845
Molecular FormulaC26H32F4O3
Molecular Weight468.53 g/mol
Exact Mass468.23
IUPAC Name5-[2-[3,5-di(propan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid
SMILESCC(C=CC1=C(c2cc(C(C)C)cc(C(C)C)c2OCC(F)(F)C(F)F)CCC1)=CC(=O)O
InChIInChI=1S/C26H32F4O3/c1-15(2)19-12-21(16(3)4)24(33-14-26(29,30)25(27)28)22(13-19)20-8-6-7-18(20)10-9-17(5)11-23(31)32/h9-13,15-16,25H,6-8,14H2,1-5H3,(H,31,32)
InChIKeyTWHGDSDNYKIZBT-UHFFFAOYSA-N
XLogP7.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-5-[3-[3,5-di(propan-2-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid
CID 10906425
2-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]cyclopentene-1-carbaldehyde
CID 10980503
5-[2-[3,5-di(propan-2-yl)-2-propoxyphenyl]phenyl]-3-methylpenta-2,4-dienoic acid
CID 85040938
5-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-4-pyridinyl]-3-methylpenta-2,4-dienoic acid
CID 85040824
(E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-5-yl]but-2-enoic acid
CID 10274512
(2E,4E)-5-[2-[2-butoxy-6-methyl-3,5-di(propan-2-yl)cyclohexa-2,4-dien-1-yl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid
CID 142051699
(2E,4E,6Z)-7-[3-tert-butyl-2-(2,2-difluoroethoxy)-5-propan-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid
CID 59076822
(Z)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
CID 66896560
ethyl (2E,4E,6Z)-7-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoate
CID 10872705
(E)-3-[7-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid
CID 10225147
(Z)-3-[1-(benzenesulfonyl)-4-[2-butoxy-3,5-di(propan-2-yl)phenyl]indol-2-yl]but-2-enoic acid
CID 69219992
methyl (Z)-3-[3-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1,2-benzoxazol-5-yl]but-2-enoate
CID 69217714

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-di(propan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid?
The IUPAC name of 5-[2-[3,5-di(propan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid (CID 85060845) is 5-[2-[3,5-di(propan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for 5-[2-[3,5-di(propan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for 5-[2-[3,5-di(propan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid is CC(C=CC1=C(c2cc(C(C)C)cc(C(C)C)c2OCC(F)(F)C(F)F)CCC1)=CC(=O)O.
What is the InChIKey of 5-[2-[3,5-di(propan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid?
The InChIKey is TWHGDSDNYKIZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F4O3/c1-15(2)19-12-21(16(3)4)24(33-14-26(29,30)25(27)28)22(13-19)20-8-6-7-18(20)10-9-17(5)11-23(31)32/h9-13,15-16,25H,6-8,14H2,1-5H3,(H,31,32).
What are the key properties of 5-[2-[3,5-di(propan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid?
5-[2-[3,5-di(propan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 468.53 g/mol, XLogP of 7.74, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3,5-di(propan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)phenyl]cyclopenten-1-yl]-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 85060845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).