[2-(2,2-dimethylpropanoyloxy)-3,5-dimethoxy-6-(2-methylbut-3-en-2-yl)-4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,2-dimethylpropanoate

C32H40O7 — CID 173245108

IUPAC[2-(2,2-dimethylpropanoyloxy)-3,5-dimethoxy-6-(2-methylbut-3-en-2-yl)-4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,2-dimethylpropanoate
SMILESC=CC(C)(C)c1c(OC)c(C=CC(=O)c2ccccc2)c(OC)c(OC(=O)C(C)(C)C)c1OC(=O)C(C)(C)C
InChIInChI=1S/C32H40O7/c1-12-32(8,9)23-24(36-10)21(18-19-22(33)20-16-14-13-15-17-20)25(37-11)27(39-29(35)31(5,6)7)26(23)38-28(34)30(2,3)4/h12-19H,1H2,2-11H3
InChIKeyXLXHAWVGZNDWNI-UHFFFAOYSA-N
MW536.67 g/mol
LogP6.97
Rot. Bonds9

About [2-(2,2-dimethylpropanoyloxy)-3,5-dimethoxy-6-(2-methylbut-3-en-2-yl)-4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,2-dimethylpropanoate

[2-(2,2-dimethylpropanoyloxy)-3,5-dimethoxy-6-(2-methylbut-3-en-2-yl)-4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,2-dimethylpropanoate (PubChem CID 173245108) has the molecular formula C32H40O7 and a molecular weight of 536.67 g/mol. Its IUPAC name is [2-(2,2-dimethylpropanoyloxy)-3,5-dimethoxy-6-(2-methylbut-3-en-2-yl)-4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(2,2-dimethylpropanoyloxy)-3,5-dimethoxy-6-(2-methylbut-3-en-2-yl)-4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,2-dimethylpropanoate
PubChem CID173245108
Molecular FormulaC32H40O7
Molecular Weight536.67 g/mol
Exact Mass536.28
IUPAC Name[2-(2,2-dimethylpropanoyloxy)-3,5-dimethoxy-6-(2-methylbut-3-en-2-yl)-4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,2-dimethylpropanoate
SMILESC=CC(C)(C)c1c(OC)c(C=CC(=O)c2ccccc2)c(OC)c(OC(=O)C(C)(C)C)c1OC(=O)C(C)(C)C
InChIInChI=1S/C32H40O7/c1-12-32(8,9)23-24(36-10)21(18-19-22(33)20-16-14-13-15-17-20)25(37-11)27(39-29(35)31(5,6)7)26(23)38-28(34)30(2,3)4/h12-19H,1H2,2-11H3
InChIKeyXLXHAWVGZNDWNI-UHFFFAOYSA-N
XLogP6.97
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-(2-methylbut-3-en-2-yl)-2-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 173244553
1-phenyl-3-(2,3,6-trihydroxy-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 174761064
[4-[(E)-3-[2-(2,2-dimethylpropanoyloxy)-6-methoxy-3,5-dipropylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18179080
(E)-3-[3,4-dihydroxy-2-methoxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 38360783
[5-acetyloxy-3-methoxy-2-methyl-4-(3-oxo-3-phenylprop-1-enyl)phenyl] acetate
CID 162843208
[4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 70015573
[4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 173245480
[4-[3-[2-(2,2-dimethylpropanoyloxy)-6-ethoxy-4-methoxy-3,5-dipropylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 173245326
[3-(2,2-dimethylpropanoyloxymethoxy)-4-(3-oxo-3-phenylprop-1-enyl)-5-propan-2-yloxy-2,6-bis(prop-2-enyl)phenoxy]methyl 2,2-dimethylpropanoate
CID 57129270
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
(E)-3-(2-methoxynaphthalen-1-yl)-1-phenylprop-2-en-1-one
CID 5351689
3-(2-ethenylphenyl)-1-phenylprop-2-en-1-one
CID 68920367

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethylpropanoyloxy)-3,5-dimethoxy-6-(2-methylbut-3-en-2-yl)-4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-(2,2-dimethylpropanoyloxy)-3,5-dimethoxy-6-(2-methylbut-3-en-2-yl)-4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,2-dimethylpropanoate (CID 173245108) is [2-(2,2-dimethylpropanoyloxy)-3,5-dimethoxy-6-(2-methylbut-3-en-2-yl)-4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(2,2-dimethylpropanoyloxy)-3,5-dimethoxy-6-(2-methylbut-3-en-2-yl)-4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-(2,2-dimethylpropanoyloxy)-3,5-dimethoxy-6-(2-methylbut-3-en-2-yl)-4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,2-dimethylpropanoate is C=CC(C)(C)c1c(OC)c(C=CC(=O)c2ccccc2)c(OC)c(OC(=O)C(C)(C)C)c1OC(=O)C(C)(C)C.
What is the InChIKey of [2-(2,2-dimethylpropanoyloxy)-3,5-dimethoxy-6-(2-methylbut-3-en-2-yl)-4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,2-dimethylpropanoate?
The InChIKey is XLXHAWVGZNDWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40O7/c1-12-32(8,9)23-24(36-10)21(18-19-22(33)20-16-14-13-15-17-20)25(37-11)27(39-29(35)31(5,6)7)26(23)38-28(34)30(2,3)4/h12-19H,1H2,2-11H3.
What are the key properties of [2-(2,2-dimethylpropanoyloxy)-3,5-dimethoxy-6-(2-methylbut-3-en-2-yl)-4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,2-dimethylpropanoate?
[2-(2,2-dimethylpropanoyloxy)-3,5-dimethoxy-6-(2-methylbut-3-en-2-yl)-4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,2-dimethylpropanoate has a molecular weight of 536.67 g/mol, XLogP of 6.97, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethylpropanoyloxy)-3,5-dimethoxy-6-(2-methylbut-3-en-2-yl)-4-(3-oxo-3-phenylprop-1-enyl)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 173245108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).