[3-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate

C35H29ClO9 — CID 25141789

IUPAC[3-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
SMILESCC(=O)Oc1cc(/C=C/c2cc(O)cc(OC(=O)C(C)(C)Oc3ccc(C(=O)c4ccc(Cl)cc4)cc3)c2)cc(OC(C)=O)c1
InChIInChI=1S/C35H29ClO9/c1-21(37)42-31-17-24(18-32(20-31)43-22(2)38)6-5-23-15-28(39)19-30(16-23)44-34(41)35(3,4)45-29-13-9-26(10-14-29)33(40)25-7-11-27(36)12-8-25/h5-20,39H,1-4H3/b6-5+
InChIKeyHBEOQUIRTOPNAW-AATRIKPKSA-N
MW629.06 g/mol
LogP7.06
Rot. Bonds10

About [3-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate

[3-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate (PubChem CID 25141789) has the molecular formula C35H29ClO9 and a molecular weight of 629.06 g/mol. Its IUPAC name is [3-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Name[3-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
PubChem CID25141789
Molecular FormulaC35H29ClO9
Molecular Weight629.06 g/mol
Exact Mass628.15
IUPAC Name[3-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
SMILESCC(=O)Oc1cc(/C=C/c2cc(O)cc(OC(=O)C(C)(C)Oc3ccc(C(=O)c4ccc(Cl)cc4)cc3)c2)cc(OC(C)=O)c1
InChIInChI=1S/C35H29ClO9/c1-21(37)42-31-17-24(18-32(20-31)43-22(2)38)6-5-23-15-28(39)19-30(16-23)44-34(41)35(3,4)45-29-13-9-26(10-14-29)33(40)25-7-11-27(36)12-8-25/h5-20,39H,1-4H3/b6-5+
InChIKeyHBEOQUIRTOPNAW-AATRIKPKSA-N
XLogP7.06
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.06
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The IUPAC name of [3-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate (CID 25141789) is [3-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate.
What is the SMILES notation for [3-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The canonical SMILES for [3-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate is CC(=O)Oc1cc(/C=C/c2cc(O)cc(OC(=O)C(C)(C)Oc3ccc(C(=O)c4ccc(Cl)cc4)cc3)c2)cc(OC(C)=O)c1.
What is the InChIKey of [3-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The InChIKey is HBEOQUIRTOPNAW-AATRIKPKSA-N. The full InChI is InChI=1S/C35H29ClO9/c1-21(37)42-31-17-24(18-32(20-31)43-22(2)38)6-5-23-15-28(39)19-30(16-23)44-34(41)35(3,4)45-29-13-9-26(10-14-29)33(40)25-7-11-27(36)12-8-25/h5-20,39H,1-4H3/b6-5+.
What are the key properties of [3-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
[3-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate has a molecular weight of 629.06 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 25141789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).