tert-butyl 3-[4-[(4-hydroxyphenyl)-(oxan-4-ylidene)methyl]phenyl]-2-methylprop-2-enoate

C26H30O4 — CID 91033531

IUPACtert-butyl 3-[4-[(4-hydroxyphenyl)-(oxan-4-ylidene)methyl]phenyl]-2-methylprop-2-enoate
SMILESCC(=Cc1ccc(C(=C2CCOCC2)c2ccc(O)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H30O4/c1-18(25(28)30-26(2,3)4)17-19-5-7-20(8-6-19)24(22-13-15-29-16-14-22)21-9-11-23(27)12-10-21/h5-12,17,27H,13-16H2,1-4H3
InChIKeyJQOQOPLGPIYMSK-UHFFFAOYSA-N
MW406.52 g/mol
LogP5.75
Rot. Bonds4

About tert-butyl 3-[4-[(4-hydroxyphenyl)-(oxan-4-ylidene)methyl]phenyl]-2-methylprop-2-enoate

tert-butyl 3-[4-[(4-hydroxyphenyl)-(oxan-4-ylidene)methyl]phenyl]-2-methylprop-2-enoate (PubChem CID 91033531) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is tert-butyl 3-[4-[(4-hydroxyphenyl)-(oxan-4-ylidene)methyl]phenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(4-hydroxyphenyl)-(oxan-4-ylidene)methyl]phenyl]-2-methylprop-2-enoate
PubChem CID91033531
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Nametert-butyl 3-[4-[(4-hydroxyphenyl)-(oxan-4-ylidene)methyl]phenyl]-2-methylprop-2-enoate
SMILESCC(=Cc1ccc(C(=C2CCOCC2)c2ccc(O)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H30O4/c1-18(25(28)30-26(2,3)4)17-19-5-7-20(8-6-19)24(22-13-15-29-16-14-22)21-9-11-23(27)12-10-21/h5-12,17,27H,13-16H2,1-4H3
InChIKeyJQOQOPLGPIYMSK-UHFFFAOYSA-N
XLogP5.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 tert-butyl 3-[4-[(4-hydroxyphenyl)-(oxan-4-ylidene)methyl]phenyl]-2-methylprop-2-enoate?
The IUPAC name of tert-butyl 3-[4-[(4-hydroxyphenyl)-(oxan-4-ylidene)methyl]phenyl]-2-methylprop-2-enoate (CID 91033531) is tert-butyl 3-[4-[(4-hydroxyphenyl)-(oxan-4-ylidene)methyl]phenyl]-2-methylprop-2-enoate.
What is the SMILES notation for tert-butyl 3-[4-[(4-hydroxyphenyl)-(oxan-4-ylidene)methyl]phenyl]-2-methylprop-2-enoate?
The canonical SMILES for tert-butyl 3-[4-[(4-hydroxyphenyl)-(oxan-4-ylidene)methyl]phenyl]-2-methylprop-2-enoate is CC(=Cc1ccc(C(=C2CCOCC2)c2ccc(O)cc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[4-[(4-hydroxyphenyl)-(oxan-4-ylidene)methyl]phenyl]-2-methylprop-2-enoate?
The InChIKey is JQOQOPLGPIYMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O4/c1-18(25(28)30-26(2,3)4)17-19-5-7-20(8-6-19)24(22-13-15-29-16-14-22)21-9-11-23(27)12-10-21/h5-12,17,27H,13-16H2,1-4H3.
What are the key properties of tert-butyl 3-[4-[(4-hydroxyphenyl)-(oxan-4-ylidene)methyl]phenyl]-2-methylprop-2-enoate?
tert-butyl 3-[4-[(4-hydroxyphenyl)-(oxan-4-ylidene)methyl]phenyl]-2-methylprop-2-enoate has a molecular weight of 406.52 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[(4-hydroxyphenyl)-(oxan-4-ylidene)methyl]phenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 91033531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).