tert-butyl 2-[4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenoxy]acetate;tert-butyl 2-methylprop-2-enoate

C30H38O6 — CID 87584168

IUPACtert-butyl 2-[4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenoxy]acetate;tert-butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)COc1ccc(C=CC=Cc2ccc(O)cc2)cc1
InChIInChI=1S/C22H24O4.C8H14O2/c1-22(2,3)26-21(24)16-25-20-14-10-18(11-15-20)7-5-4-6-17-8-12-19(23)13-9-17;1-6(2)7(9)10-8(3,4)5/h4-15,23H,16H2,1-3H3;1H2,2-5H3
InChIKeyQSVHUXIBRCORMW-UHFFFAOYSA-N
MW494.63 g/mol
LogP6.74
Rot. Bonds7

About tert-butyl 2-[4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenoxy]acetate;tert-butyl 2-methylprop-2-enoate

tert-butyl 2-[4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenoxy]acetate;tert-butyl 2-methylprop-2-enoate (PubChem CID 87584168) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenoxy]acetate;tert-butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenoxy]acetate;tert-butyl 2-methylprop-2-enoate
PubChem CID87584168
Molecular FormulaC30H38O6
Molecular Weight494.63 g/mol
Exact Mass494.27
IUPAC Nametert-butyl 2-[4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenoxy]acetate;tert-butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)COc1ccc(C=CC=Cc2ccc(O)cc2)cc1
InChIInChI=1S/C22H24O4.C8H14O2/c1-22(2,3)26-21(24)16-25-20-14-10-18(11-15-20)7-5-4-6-17-8-12-19(23)13-9-17;1-6(2)7(9)10-8(3,4)5/h4-15,23H,16H2,1-3H3;1H2,2-5H3
InChIKeyQSVHUXIBRCORMW-UHFFFAOYSA-N
XLogP6.74
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenoxy]acetate;tert-butyl 2-methylprop-2-enoate?
The IUPAC name of tert-butyl 2-[4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenoxy]acetate;tert-butyl 2-methylprop-2-enoate (CID 87584168) is tert-butyl 2-[4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenoxy]acetate;tert-butyl 2-methylprop-2-enoate.
What is the SMILES notation for tert-butyl 2-[4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenoxy]acetate;tert-butyl 2-methylprop-2-enoate?
The canonical SMILES for tert-butyl 2-[4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenoxy]acetate;tert-butyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)COc1ccc(C=CC=Cc2ccc(O)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenoxy]acetate;tert-butyl 2-methylprop-2-enoate?
The InChIKey is QSVHUXIBRCORMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4.C8H14O2/c1-22(2,3)26-21(24)16-25-20-14-10-18(11-15-20)7-5-4-6-17-8-12-19(23)13-9-17;1-6(2)7(9)10-8(3,4)5/h4-15,23H,16H2,1-3H3;1H2,2-5H3.
What are the key properties of tert-butyl 2-[4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenoxy]acetate;tert-butyl 2-methylprop-2-enoate?
tert-butyl 2-[4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenoxy]acetate;tert-butyl 2-methylprop-2-enoate has a molecular weight of 494.63 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenoxy]acetate;tert-butyl 2-methylprop-2-enoate is sourced from PubChem (CID 87584168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).