[4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate

C34H46O7 — CID 54498960

IUPAC[4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate
SMILESCCOc1c(C=C(OC)C(=O)c2ccc(OC(=O)C(C)(C)C)cc2)cc(C(C)C)c(OC(=O)C(C)(C)C)c1C(C)C
InChIInChI=1S/C34H46O7/c1-13-39-29-23(18-25(20(2)3)30(27(29)21(4)5)41-32(37)34(9,10)11)19-26(38-12)28(35)22-14-16-24(17-15-22)40-31(36)33(6,7)8/h14-21H,13H2,1-12H3
InChIKeyYBCFEPRXPQNXFM-UHFFFAOYSA-N
MW566.74 g/mol
LogP8.11
Rot. Bonds10

About [4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate

[4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 54498960) has the molecular formula C34H46O7 and a molecular weight of 566.74 g/mol. Its IUPAC name is [4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate
PubChem CID54498960
Molecular FormulaC34H46O7
Molecular Weight566.74 g/mol
Exact Mass566.32
IUPAC Name[4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate
SMILESCCOc1c(C=C(OC)C(=O)c2ccc(OC(=O)C(C)(C)C)cc2)cc(C(C)C)c(OC(=O)C(C)(C)C)c1C(C)C
InChIInChI=1S/C34H46O7/c1-13-39-29-23(18-25(20(2)3)30(27(29)21(4)5)41-32(37)34(9,10)11)19-26(38-12)28(35)22-14-16-24(17-15-22)40-31(36)33(6,7)8/h14-21H,13H2,1-12H3
InChIKeyYBCFEPRXPQNXFM-UHFFFAOYSA-N
XLogP8.11
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-di(propan-2-yl)phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18179046
[4-[3-[5-tert-butyl-4-(2,2-dimethylpropanoyloxy)-2-ethoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 54548255
[4-[3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-methoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 54385119
[4-[3-[4-(2,2-dimethylpropanoyloxy)-5-prop-2-enyl-2-propoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 54317100
[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-[2-(2,2-dimethylpropanoyloxy)-6-ethoxy-4-methoxy-3,5-dipropylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 173245326
[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate
CID 20644319
[4-[3-[4-(2,2-dimethylpropanoyloxy)-3-methoxy-5-methyl-2-propoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 173245342
[4-[(E)-3-[4-(2,2-dimethylpropanoyloxy)-3,5-diethyl-2-propoxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18178713
[4-(4-chloro-2-oxobutanoyl)phenyl] 2,2-dimethylpropanoate
CID 69387596
[4-[(E)-3-(2,6-diethoxy-3-prop-2-enylphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18178624
[4-[(E)-3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-propan-2-yloxyphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18179045

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate (CID 54498960) is [4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate is CCOc1c(C=C(OC)C(=O)c2ccc(OC(=O)C(C)(C)C)cc2)cc(C(C)C)c(OC(=O)C(C)(C)C)c1C(C)C.
What is the InChIKey of [4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is YBCFEPRXPQNXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O7/c1-13-39-29-23(18-25(20(2)3)30(27(29)21(4)5)41-32(37)34(9,10)11)19-26(38-12)28(35)22-14-16-24(17-15-22)40-31(36)33(6,7)8/h14-21H,13H2,1-12H3.
What are the key properties of [4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate?
[4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 566.74 g/mol, XLogP of 8.11, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(2,2-dimethylpropanoyloxy)-2-ethoxy-3,5-di(propan-2-yl)phenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 54498960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).