[4-[(E)-3-(2,6-diethoxy-3-prop-2-enylphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate

C27H32O5 — CID 18178624

IUPAC[4-[(E)-3-(2,6-diethoxy-3-prop-2-enylphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
SMILESC=CCc1ccc(OCC)c(/C=C/C(=O)c2ccc(OC(=O)C(C)(C)C)cc2)c1OCC
InChIInChI=1S/C27H32O5/c1-7-10-20-13-18-24(30-8-2)22(25(20)31-9-3)16-17-23(28)19-11-14-21(15-12-19)32-26(29)27(4,5)6/h7,11-18H,1,8-10H2,2-6H3/b17-16+
InChIKeyWUVPVXFZBQCXKO-WUKNDPDISA-N
MW436.55 g/mol
LogP6.06
Rot. Bonds10

About [4-[(E)-3-(2,6-diethoxy-3-prop-2-enylphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate

[4-[(E)-3-(2,6-diethoxy-3-prop-2-enylphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 18178624) has the molecular formula C27H32O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is [4-[(E)-3-(2,6-diethoxy-3-prop-2-enylphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(E)-3-(2,6-diethoxy-3-prop-2-enylphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
PubChem CID18178624
Molecular FormulaC27H32O5
Molecular Weight436.55 g/mol
Exact Mass436.22
IUPAC Name[4-[(E)-3-(2,6-diethoxy-3-prop-2-enylphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
SMILESC=CCc1ccc(OCC)c(/C=C/C(=O)c2ccc(OC(=O)C(C)(C)C)cc2)c1OCC
InChIInChI=1S/C27H32O5/c1-7-10-20-13-18-24(30-8-2)22(25(20)31-9-3)16-17-23(28)19-11-14-21(15-12-19)32-26(29)27(4,5)6/h7,11-18H,1,8-10H2,2-6H3/b17-16+
InChIKeyWUVPVXFZBQCXKO-WUKNDPDISA-N
XLogP6.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-bis(prop-2-enyl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18178617
[4-[3-[5-but-2-enyl-4-(2,2-dimethylpropanoyloxy)-2-ethoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate;[4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-prop-2-enylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 173345340
[4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178687
[4-[(E)-3-[2,6-di(propan-2-yloxy)-3-prop-2-enylphenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178084
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-methoxy-5-prop-2-enylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18178581
[4-[(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18178766
[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-[2-(2,2-dimethylpropanoyloxy)-6-ethoxy-4-methoxy-3,5-dipropylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 173245326
[4-[(E)-3-[2-(2,2-dimethylpropanoyloxymethoxy)-6-propan-2-yloxy-3,5-bis(prop-2-enyl)phenyl]prop-2-enoyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 18179026
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-propylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18178120
4-[(E)-3-(3-tert-butyl-2,6-diethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzamide
CID 18178113
[4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-ethylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate;[4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-propylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 173345055

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(2,6-diethoxy-3-prop-2-enylphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(E)-3-(2,6-diethoxy-3-prop-2-enylphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate (CID 18178624) is [4-[(E)-3-(2,6-diethoxy-3-prop-2-enylphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(E)-3-(2,6-diethoxy-3-prop-2-enylphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(E)-3-(2,6-diethoxy-3-prop-2-enylphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate is C=CCc1ccc(OCC)c(/C=C/C(=O)c2ccc(OC(=O)C(C)(C)C)cc2)c1OCC.
What is the InChIKey of [4-[(E)-3-(2,6-diethoxy-3-prop-2-enylphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is WUVPVXFZBQCXKO-WUKNDPDISA-N. The full InChI is InChI=1S/C27H32O5/c1-7-10-20-13-18-24(30-8-2)22(25(20)31-9-3)16-17-23(28)19-11-14-21(15-12-19)32-26(29)27(4,5)6/h7,11-18H,1,8-10H2,2-6H3/b17-16+.
What are the key properties of [4-[(E)-3-(2,6-diethoxy-3-prop-2-enylphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
[4-[(E)-3-(2,6-diethoxy-3-prop-2-enylphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 436.55 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(2,6-diethoxy-3-prop-2-enylphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 18178624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).