2-[[4-[(3-fluoro-4-hydroxyphenyl)-(2,2,6,6-tetramethyloxan-4-ylidene)methyl]phenyl]methylidene]butanoic acid

C27H31FO4 — CID 68977835

IUPAC2-[[4-[(3-fluoro-4-hydroxyphenyl)-(2,2,6,6-tetramethyloxan-4-ylidene)methyl]phenyl]methylidene]butanoic acid
SMILESCCC(=Cc1ccc(C(=C2CC(C)(C)OC(C)(C)C2)c2ccc(O)c(F)c2)cc1)C(=O)O
InChIInChI=1S/C27H31FO4/c1-6-18(25(30)31)13-17-7-9-19(10-8-17)24(20-11-12-23(29)22(28)14-20)21-15-26(2,3)32-27(4,5)16-21/h7-14,29H,6,15-16H2,1-5H3,(H,30,31)
InChIKeyFMOOTHWERTVUOV-UHFFFAOYSA-N
MW438.54 g/mol
LogP6.58
Rot. Bonds5

About 2-[[4-[(3-fluoro-4-hydroxyphenyl)-(2,2,6,6-tetramethyloxan-4-ylidene)methyl]phenyl]methylidene]butanoic acid

2-[[4-[(3-fluoro-4-hydroxyphenyl)-(2,2,6,6-tetramethyloxan-4-ylidene)methyl]phenyl]methylidene]butanoic acid (PubChem CID 68977835) has the molecular formula C27H31FO4 and a molecular weight of 438.54 g/mol. Its IUPAC name is 2-[[4-[(3-fluoro-4-hydroxyphenyl)-(2,2,6,6-tetramethyloxan-4-ylidene)methyl]phenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[4-[(3-fluoro-4-hydroxyphenyl)-(2,2,6,6-tetramethyloxan-4-ylidene)methyl]phenyl]methylidene]butanoic acid
PubChem CID68977835
Molecular FormulaC27H31FO4
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name2-[[4-[(3-fluoro-4-hydroxyphenyl)-(2,2,6,6-tetramethyloxan-4-ylidene)methyl]phenyl]methylidene]butanoic acid
SMILESCCC(=Cc1ccc(C(=C2CC(C)(C)OC(C)(C)C2)c2ccc(O)c(F)c2)cc1)C(=O)O
InChIInChI=1S/C27H31FO4/c1-6-18(25(30)31)13-17-7-9-19(10-8-17)24(20-11-12-23(29)22(28)14-20)21-15-26(2,3)32-27(4,5)16-21/h7-14,29H,6,15-16H2,1-5H3,(H,30,31)
InChIKeyFMOOTHWERTVUOV-UHFFFAOYSA-N
XLogP6.58
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-fluoro-4-hydroxyphenyl)-(2,2,6,6-tetramethyloxan-4-ylidene)methyl]phenyl]methylidene]butanoic acid?
The IUPAC name of 2-[[4-[(3-fluoro-4-hydroxyphenyl)-(2,2,6,6-tetramethyloxan-4-ylidene)methyl]phenyl]methylidene]butanoic acid (CID 68977835) is 2-[[4-[(3-fluoro-4-hydroxyphenyl)-(2,2,6,6-tetramethyloxan-4-ylidene)methyl]phenyl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[4-[(3-fluoro-4-hydroxyphenyl)-(2,2,6,6-tetramethyloxan-4-ylidene)methyl]phenyl]methylidene]butanoic acid?
The canonical SMILES for 2-[[4-[(3-fluoro-4-hydroxyphenyl)-(2,2,6,6-tetramethyloxan-4-ylidene)methyl]phenyl]methylidene]butanoic acid is CCC(=Cc1ccc(C(=C2CC(C)(C)OC(C)(C)C2)c2ccc(O)c(F)c2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[(3-fluoro-4-hydroxyphenyl)-(2,2,6,6-tetramethyloxan-4-ylidene)methyl]phenyl]methylidene]butanoic acid?
The InChIKey is FMOOTHWERTVUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FO4/c1-6-18(25(30)31)13-17-7-9-19(10-8-17)24(20-11-12-23(29)22(28)14-20)21-15-26(2,3)32-27(4,5)16-21/h7-14,29H,6,15-16H2,1-5H3,(H,30,31).
What are the key properties of 2-[[4-[(3-fluoro-4-hydroxyphenyl)-(2,2,6,6-tetramethyloxan-4-ylidene)methyl]phenyl]methylidene]butanoic acid?
2-[[4-[(3-fluoro-4-hydroxyphenyl)-(2,2,6,6-tetramethyloxan-4-ylidene)methyl]phenyl]methylidene]butanoic acid has a molecular weight of 438.54 g/mol, XLogP of 6.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-fluoro-4-hydroxyphenyl)-(2,2,6,6-tetramethyloxan-4-ylidene)methyl]phenyl]methylidene]butanoic acid is sourced from PubChem (CID 68977835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).