[4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate

C23H26O6 — CID 70015573

IUPAC[4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(C=CC(=O)c2ccc(OC(=O)C(C)(C)C)cc2)c(OC)c1OC
InChIInChI=1S/C23H26O6/c1-23(2,3)22(25)29-17-11-7-15(8-12-17)18(24)13-9-16-10-14-19(26-4)21(28-6)20(16)27-5/h7-14H,1-6H3
InChIKeyGSSJDZYFHAGELL-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.56
Rot. Bonds7

About [4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate

[4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 70015573) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is [4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
PubChem CID70015573
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name[4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(C=CC(=O)c2ccc(OC(=O)C(C)(C)C)cc2)c(OC)c1OC
InChIInChI=1S/C23H26O6/c1-23(2,3)22(25)29-17-11-7-15(8-12-17)18(24)13-9-16-10-14-19(26-4)21(28-6)20(16)27-5/h7-14H,1-6H3
InChIKeyGSSJDZYFHAGELL-UHFFFAOYSA-N
XLogP4.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 3317732
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848600
4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]benzonitrile
CID 27112158
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-methoxy-5-prop-2-enylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18178581
[4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-methyl-2-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 173245480
1-(1-methylpyridin-1-ium-3-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 123840314
(E)-1-(4-piperidin-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 19560788
[4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-methyl-2-propoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 173245342
[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-[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
[4-[(E)-3-[2-(2,2-dimethylpropanoyloxy)-6-methoxy-3,5-dipropylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18179080

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate (CID 70015573) is [4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate is COc1ccc(C=CC(=O)c2ccc(OC(=O)C(C)(C)C)cc2)c(OC)c1OC.
What is the InChIKey of [4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is GSSJDZYFHAGELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O6/c1-23(2,3)22(25)29-17-11-7-15(8-12-17)18(24)13-9-16-10-14-19(26-4)21(28-6)20(16)27-5/h7-14H,1-6H3.
What are the key properties of [4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
[4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 398.46 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 70015573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).