methyl 3-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]propanoate

C27H34O3 — CID 68654562

IUPACmethyl 3-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(C(=C2CC(C)(C)CC(C)(C)C2)c2ccc(O)cc2)cc1
InChIInChI=1S/C27H34O3/c1-26(2)16-22(17-27(3,4)18-26)25(21-11-13-23(28)14-12-21)20-9-6-19(7-10-20)8-15-24(29)30-5/h6-7,9-14,28H,8,15-18H2,1-5H3
InChIKeyYFFXTMFRKNKGNG-UHFFFAOYSA-N
MW406.57 g/mol
LogP6.54
Rot. Bonds5

About methyl 3-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]propanoate

methyl 3-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]propanoate (PubChem CID 68654562) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is methyl 3-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]propanoate
PubChem CID68654562
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Namemethyl 3-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(C(=C2CC(C)(C)CC(C)(C)C2)c2ccc(O)cc2)cc1
InChIInChI=1S/C27H34O3/c1-26(2)16-22(17-27(3,4)18-26)25(21-11-13-23(28)14-12-21)20-9-6-19(7-10-20)8-15-24(29)30-5/h6-7,9-14,28H,8,15-18H2,1-5H3
InChIKeyYFFXTMFRKNKGNG-UHFFFAOYSA-N
XLogP6.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
methyl 3-(4-hydroxyphenyl)propanoate;methyl 3-[4-(4-phenoxybutoxy)phenyl]propanoate
CID 67685934
methyl 3-(3,4-diaminophenyl)propanoate
CID 122514005
methyl 3-[4-(4-fluorophenyl)phenyl]propanoate
CID 67181950
tert-butyl 4-(3-methoxy-3-oxopropyl)benzoate
CID 10422914
3-(4-hydroxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 23345320
methyl 3-(3-hydroxy-4-methylphenyl)propanoate
CID 20742465
3-[3-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]phenyl]prop-2-enoic acid
CID 68654469
methyl 3-(4-formylphenyl)propanoate
CID 11063253
methyl 3-[4-[(4-propylphenyl)methyl]phenyl]propanoate
CID 159099314

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]propanoate (CID 68654562) is methyl 3-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]propanoate is COC(=O)CCc1ccc(C(=C2CC(C)(C)CC(C)(C)C2)c2ccc(O)cc2)cc1.
What is the InChIKey of methyl 3-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]propanoate?
The InChIKey is YFFXTMFRKNKGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O3/c1-26(2)16-22(17-27(3,4)18-26)25(21-11-13-23(28)14-12-21)20-9-6-19(7-10-20)8-15-24(29)30-5/h6-7,9-14,28H,8,15-18H2,1-5H3.
What are the key properties of methyl 3-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]propanoate?
methyl 3-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]propanoate has a molecular weight of 406.57 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(4-hydroxyphenyl)-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl]propanoate is sourced from PubChem (CID 68654562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).