[4-[5-(4-hydroxyphenyl)-3,5-dimethylhexan-3-yl]phenyl]methyl 2-cyanoacetate

C24H29NO3 — CID 155656426

IUPAC[4-[5-(4-hydroxyphenyl)-3,5-dimethylhexan-3-yl]phenyl]methyl 2-cyanoacetate
SMILESCCC(C)(CC(C)(C)c1ccc(O)cc1)c1ccc(COC(=O)CC#N)cc1
InChIInChI=1S/C24H29NO3/c1-5-24(4,17-23(2,3)19-10-12-21(26)13-11-19)20-8-6-18(7-9-20)16-28-22(27)14-15-25/h6-13,26H,5,14,16-17H2,1-4H3
InChIKeyWRFVLTVMRQRUBJ-UHFFFAOYSA-N
MW379.50 g/mol
LogP5.38
Rot. Bonds8

About [4-[5-(4-hydroxyphenyl)-3,5-dimethylhexan-3-yl]phenyl]methyl 2-cyanoacetate

[4-[5-(4-hydroxyphenyl)-3,5-dimethylhexan-3-yl]phenyl]methyl 2-cyanoacetate (PubChem CID 155656426) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is [4-[5-(4-hydroxyphenyl)-3,5-dimethylhexan-3-yl]phenyl]methyl 2-cyanoacetate.

Molecular Properties

Compound Name[4-[5-(4-hydroxyphenyl)-3,5-dimethylhexan-3-yl]phenyl]methyl 2-cyanoacetate
PubChem CID155656426
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name[4-[5-(4-hydroxyphenyl)-3,5-dimethylhexan-3-yl]phenyl]methyl 2-cyanoacetate
SMILESCCC(C)(CC(C)(C)c1ccc(O)cc1)c1ccc(COC(=O)CC#N)cc1
InChIInChI=1S/C24H29NO3/c1-5-24(4,17-23(2,3)19-10-12-21(26)13-11-19)20-8-6-18(7-9-20)16-28-22(27)14-15-25/h6-13,26H,5,14,16-17H2,1-4H3
InChIKeyWRFVLTVMRQRUBJ-UHFFFAOYSA-N
XLogP5.38
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2-cyanoacetyl)oxymethyl]phenyl]methyl 2-cyanoacetate
CID 15361604
[4-(trifluoromethyl)phenyl]methyl 2-cyanoacetate
CID 86235887
benzyl 2-cyanoacetate
CID 560818
tert-butyl [4-[2-(4-hydroxyphenyl)-2,4,6-trimethyl-6-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phenyl]octan-4-yl]phenyl] carbonate
CID 20736159
[4-(2-methylbutan-2-yl)phenyl]methyl 3,5-dimethoxybenzoate
CID 138720764
4-(2-methylbutan-2-yl)phenol;4-(2,4,4-trimethylpentan-2-yl)phenol
CID 161085826
(4-cyanophenyl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827849
(4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 141285444
4-(3-aminopentan-3-yl)phenol
CID 23621887
(4-cyanophenyl)methyl 4-tert-butylbenzoate
CID 3961953
(2,4-dimethyl-4-phenylhexan-2-yl)benzene;ethane
CID 90935976
[2-(4-hydroxyphenyl)-2-methylpropyl] acetate
CID 139774569

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-hydroxyphenyl)-3,5-dimethylhexan-3-yl]phenyl]methyl 2-cyanoacetate?
The IUPAC name of [4-[5-(4-hydroxyphenyl)-3,5-dimethylhexan-3-yl]phenyl]methyl 2-cyanoacetate (CID 155656426) is [4-[5-(4-hydroxyphenyl)-3,5-dimethylhexan-3-yl]phenyl]methyl 2-cyanoacetate.
What is the SMILES notation for [4-[5-(4-hydroxyphenyl)-3,5-dimethylhexan-3-yl]phenyl]methyl 2-cyanoacetate?
The canonical SMILES for [4-[5-(4-hydroxyphenyl)-3,5-dimethylhexan-3-yl]phenyl]methyl 2-cyanoacetate is CCC(C)(CC(C)(C)c1ccc(O)cc1)c1ccc(COC(=O)CC#N)cc1.
What is the InChIKey of [4-[5-(4-hydroxyphenyl)-3,5-dimethylhexan-3-yl]phenyl]methyl 2-cyanoacetate?
The InChIKey is WRFVLTVMRQRUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-5-24(4,17-23(2,3)19-10-12-21(26)13-11-19)20-8-6-18(7-9-20)16-28-22(27)14-15-25/h6-13,26H,5,14,16-17H2,1-4H3.
What are the key properties of [4-[5-(4-hydroxyphenyl)-3,5-dimethylhexan-3-yl]phenyl]methyl 2-cyanoacetate?
[4-[5-(4-hydroxyphenyl)-3,5-dimethylhexan-3-yl]phenyl]methyl 2-cyanoacetate has a molecular weight of 379.50 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-hydroxyphenyl)-3,5-dimethylhexan-3-yl]phenyl]methyl 2-cyanoacetate is sourced from PubChem (CID 155656426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).