[[4-[(E)-3-(3-tert-butyl-2,6-dimethoxyphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate

C32H42O8 — CID 18178750

IUPAC[[4-[(E)-3-(3-tert-butyl-2,6-dimethoxyphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(C(C)(C)C)c(OC)c1/C=C/C(=O)c1ccc(OC(OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C32H42O8/c1-30(2,3)23-17-19-25(36-10)22(26(23)37-11)16-18-24(33)20-12-14-21(15-13-20)38-29(39-27(34)31(4,5)6)40-28(35)32(7,8)9/h12-19,29H,1-11H3/b18-16+
InChIKeyULSOEBKKJOMUPL-FBMGVBCBSA-N
MW554.68 g/mol
LogP6.74
Rot. Bonds9

About [[4-[(E)-3-(3-tert-butyl-2,6-dimethoxyphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate

[[4-[(E)-3-(3-tert-butyl-2,6-dimethoxyphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate (PubChem CID 18178750) has the molecular formula C32H42O8 and a molecular weight of 554.68 g/mol. Its IUPAC name is [[4-[(E)-3-(3-tert-butyl-2,6-dimethoxyphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[4-[(E)-3-(3-tert-butyl-2,6-dimethoxyphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate
PubChem CID18178750
Molecular FormulaC32H42O8
Molecular Weight554.68 g/mol
Exact Mass554.29
IUPAC Name[[4-[(E)-3-(3-tert-butyl-2,6-dimethoxyphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(C(C)(C)C)c(OC)c1/C=C/C(=O)c1ccc(OC(OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)cc1
InChIInChI=1S/C32H42O8/c1-30(2,3)23-17-19-25(36-10)22(26(23)37-11)16-18-24(33)20-12-14-21(15-13-20)38-29(39-27(34)31(4,5)6)40-28(35)32(7,8)9/h12-19,29H,1-11H3/b18-16+
InChIKeyULSOEBKKJOMUPL-FBMGVBCBSA-N
XLogP6.74
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.68
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [[4-[(E)-3-(3-tert-butyl-2,6-dimethoxyphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[4-[3-(2,6-dimethoxy-3-methylphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate
CID 54227631
[4-[(E)-3-[3-tert-butyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18178196
[4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxyphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178222
[4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 70015573
[4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18179045
4-[(E)-3-(3-tert-butyl-2,6-diethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzamide
CID 18178113
1-(3,5-ditert-butyl-4-methoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 163079799
[4-[3-[2-(2,2-dimethylpropanoyloxymethoxy)-6-methoxy-3,5-bis(2-methylbutan-2-yl)phenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 57107724
[4-[(E)-3-[2-(2,2-dimethylpropanoyloxy)-6-methoxy-3,5-dipropylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18179080
[4-[(E)-3-[2,6-di(propan-2-yloxy)-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178084
(E)-1-(4-tert-butylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515639
(E)-3-(2-methoxynaphthalen-1-yl)-1-phenylprop-2-en-1-one
CID 5351689

Frequently Asked Questions

What is the IUPAC name of [[4-[(E)-3-(3-tert-butyl-2,6-dimethoxyphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate?
The IUPAC name of [[4-[(E)-3-(3-tert-butyl-2,6-dimethoxyphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate (CID 18178750) is [[4-[(E)-3-(3-tert-butyl-2,6-dimethoxyphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [[4-[(E)-3-(3-tert-butyl-2,6-dimethoxyphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate?
The canonical SMILES for [[4-[(E)-3-(3-tert-butyl-2,6-dimethoxyphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate is COc1ccc(C(C)(C)C)c(OC)c1/C=C/C(=O)c1ccc(OC(OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)cc1.
What is the InChIKey of [[4-[(E)-3-(3-tert-butyl-2,6-dimethoxyphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate?
The InChIKey is ULSOEBKKJOMUPL-FBMGVBCBSA-N. The full InChI is InChI=1S/C32H42O8/c1-30(2,3)23-17-19-25(36-10)22(26(23)37-11)16-18-24(33)20-12-14-21(15-13-20)38-29(39-27(34)31(4,5)6)40-28(35)32(7,8)9/h12-19,29H,1-11H3/b18-16+.
What are the key properties of [[4-[(E)-3-(3-tert-butyl-2,6-dimethoxyphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate?
[[4-[(E)-3-(3-tert-butyl-2,6-dimethoxyphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate has a molecular weight of 554.68 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(E)-3-(3-tert-butyl-2,6-dimethoxyphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 18178750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).