[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

C61H74O12 — CID 173345340

IUPAC[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
SMILESC=CCc1cc(C=CC(=O)c2ccc(OC(=O)C(C)(C)C)cc2)c(OCC)cc1OC(=O)C(C)(C)C.CC=CCc1cc(C=CC(=O)c2ccc(OC(=O)C(C)(C)C)cc2)c(OCC)cc1OC(=O)C(C)(C)C
InChIInChI=1S/C31H38O6.C30H36O6/c1-9-11-12-22-19-23(26(35-10-2)20-27(22)37-29(34)31(6,7)8)15-18-25(32)21-13-16-24(17-14-21)36-28(33)30(3,4)5;1-9-11-21-18-22(25(34-10-2)19-26(21)36-28(33)30(6,7)8)14-17-24(31)20-12-15-23(16-13-20)35-27(32)29(3,4)5/h9,11,13-20H,10,12H2,1-8H3;9,12-19H,1,10-11H2,2-8H3
InChIKeyHUXRZVZLODKYSK-UHFFFAOYSA-N
MW999.25 g/mol
LogP13.62
Rot. Bonds18

About [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

[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 (PubChem CID 173345340) has the molecular formula C61H74O12 and a molecular weight of 999.25 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID173345340
Molecular FormulaC61H74O12
Molecular Weight999.25 g/mol
Exact Mass998.52
IUPAC Name[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
SMILESC=CCc1cc(C=CC(=O)c2ccc(OC(=O)C(C)(C)C)cc2)c(OCC)cc1OC(=O)C(C)(C)C.CC=CCc1cc(C=CC(=O)c2ccc(OC(=O)C(C)(C)C)cc2)c(OCC)cc1OC(=O)C(C)(C)C
InChIInChI=1S/C31H38O6.C30H36O6/c1-9-11-12-22-19-23(26(35-10-2)20-27(22)37-29(34)31(6,7)8)15-18-25(32)21-13-16-24(17-14-21)36-28(33)30(3,4)5;1-9-11-21-18-22(25(34-10-2)19-26(21)36-28(33)30(6,7)8)14-17-24(31)20-12-15-23(16-13-20)35-27(32)29(3,4)5/h9,11,13-20H,10,12H2,1-8H3;9,12-19H,1,10-11H2,2-8H3
InChIKeyHUXRZVZLODKYSK-UHFFFAOYSA-N
XLogP13.62
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.25
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-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-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-5-propylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18178120
[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
[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
(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18178132
[4-[(E)-3-(2,6-diethoxy-3-prop-2-enylphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18178624
(E)-3-(2,4-diethoxy-5-prop-2-enylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one
CID 18178286
(E)-1-(4-prop-2-enoxyphenyl)-3-(5-prop-2-enyl-2,4-dipropoxyphenyl)prop-2-en-1-one
CID 18178519
[4-[3-[4-(2,2-dimethylpropanoyloxy)-5-prop-2-enyl-2-propoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 54317100
(E)-3-(2,4-dimethoxy-5-prop-2-enylphenyl)-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 18178225
3-(5-but-2-enyl-2-ethoxy-4-hydroxyphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one;3-[2-ethoxy-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one;3-[2-ethoxy-4-hydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-1-[4-(methylamino)phenyl]prop-2-en-1-one;3-(2-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one;3-(4-hydroxy-2-propoxy-5-propylphenyl)-1-[4-(methylamino)phenyl]prop-2-en-1-one
CID 173348380

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CCc1cc(C=CC(=O)c2ccc(OC(=O)C(C)(C)C)cc2)c(OCC)cc1OC(=O)C(C)(C)C.CC=CCc1cc(C=CC(=O)c2ccc(OC(=O)C(C)(C)C)cc2)c(OCC)cc1OC(=O)C(C)(C)C.
What is the InChIKey of [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?
The InChIKey is HUXRZVZLODKYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O6.C30H36O6/c1-9-11-12-22-19-23(26(35-10-2)20-27(22)37-29(34)31(6,7)8)15-18-25(32)21-13-16-24(17-14-21)36-28(33)30(3,4)5;1-9-11-21-18-22(25(34-10-2)19-26(21)36-28(33)30(6,7)8)14-17-24(31)20-12-15-23(16-13-20)35-27(32)29(3,4)5/h9,11,13-20H,10,12H2,1-8H3;9,12-19H,1,10-11H2,2-8H3.
What are the key properties of [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?
[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 has a molecular weight of 999.25 g/mol, XLogP of 13.62, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 173345340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).