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

C31H25ClO7 — CID 25141788

IUPAC[3-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
SMILESCC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)Oc1cc(O)cc(/C=C/c2cc(O)cc(O)c2)c1
InChIInChI=1S/C31H25ClO7/c1-31(2,39-27-11-7-22(8-12-27)29(36)21-5-9-23(32)10-6-21)30(37)38-28-16-20(15-26(35)18-28)4-3-19-13-24(33)17-25(34)14-19/h3-18,33-35H,1-2H3/b4-3+
InChIKeyWVYXTLFDJJWZSY-ONEGZZNKSA-N
MW544.99 g/mol
LogP6.62
Rot. Bonds8

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

[3-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate (PubChem CID 25141788) has the molecular formula C31H25ClO7 and a molecular weight of 544.99 g/mol. Its IUPAC name is [3-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Name[3-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
PubChem CID25141788
Molecular FormulaC31H25ClO7
Molecular Weight544.99 g/mol
Exact Mass544.13
IUPAC Name[3-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
SMILESCC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)Oc1cc(O)cc(/C=C/c2cc(O)cc(O)c2)c1
InChIInChI=1S/C31H25ClO7/c1-31(2,39-27-11-7-22(8-12-27)29(36)21-5-9-23(32)10-6-21)30(37)38-28-16-20(15-26(35)18-28)4-3-19-13-24(33)17-25(34)14-19/h3-18,33-35H,1-2H3/b4-3+
InChIKeyWVYXTLFDJJWZSY-ONEGZZNKSA-N
XLogP6.62
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.99
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 67248535
[3-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 25141789
tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 21299693
propyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 71360491
(2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 56666790
N-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxymethanimine oxide
CID 58329127
but-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 163297688
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanal
CID 87686722
2-[4-(4-chlorobenzoyl)phenoxy]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-2-methylpropanamide
CID 71499301
propan-2-yl 2-[4-(4-hydroxybenzoyl)phenoxy]-2-methylpropanoate
CID 23328939
9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 141493265
2-[4-(4-chlorobenzoyl)phenoxy]-N-(5-chloro-2-hydroxyphenyl)-2-methylpropanamide
CID 154646082

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The IUPAC name of [3-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate (CID 25141788) is [3-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate.
What is the SMILES notation for [3-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The canonical SMILES for [3-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate is CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)Oc1cc(O)cc(/C=C/c2cc(O)cc(O)c2)c1.
What is the InChIKey of [3-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The InChIKey is WVYXTLFDJJWZSY-ONEGZZNKSA-N. The full InChI is InChI=1S/C31H25ClO7/c1-31(2,39-27-11-7-22(8-12-27)29(36)21-5-9-23(32)10-6-21)30(37)38-28-16-20(15-26(35)18-28)4-3-19-13-24(33)17-25(34)14-19/h3-18,33-35H,1-2H3/b4-3+.
What are the key properties of [3-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
[3-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate has a molecular weight of 544.99 g/mol, XLogP of 6.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-5-hydroxyphenyl] 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 25141788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).