methyl 2-[3-tert-butyl-2-hydroxy-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate

C24H28O5 — CID 89356550

IUPACmethyl 2-[3-tert-butyl-2-hydroxy-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1cc(/C=C/C(=O)c2ccccc2O)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H28O5/c1-23(2,3)17-13-15(11-12-20(26)16-9-7-8-10-19(16)25)14-18(21(17)27)24(4,5)22(28)29-6/h7-14,25,27H,1-6H3/b12-11+
InChIKeySDWZHLVUOLPATC-VAWYXSNFSA-N
MW396.48 g/mol
LogP4.74
Rot. Bonds5

About methyl 2-[3-tert-butyl-2-hydroxy-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate

methyl 2-[3-tert-butyl-2-hydroxy-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate (PubChem CID 89356550) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is methyl 2-[3-tert-butyl-2-hydroxy-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-tert-butyl-2-hydroxy-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate
PubChem CID89356550
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Namemethyl 2-[3-tert-butyl-2-hydroxy-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1cc(/C=C/C(=O)c2ccccc2O)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H28O5/c1-23(2,3)17-13-15(11-12-20(26)16-9-7-8-10-19(16)25)14-18(21(17)27)24(4,5)22(28)29-6/h7-14,25,27H,1-6H3/b12-11+
InChIKeySDWZHLVUOLPATC-VAWYXSNFSA-N
XLogP4.74
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[3-tert-butyl-2-hydroxy-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate with MolForge

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Related Compounds

(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one
CID 11417320
(E)-N-benzhydryl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enamide
CID 24843635
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 689095
2-[4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-2-methylpropanoic acid
CID 85102437
(E)-1-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 5270542
(E)-1-(2-fluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8855882
(E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione
CID 173345608
1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25861
propan-2-yl 2-[3-tert-butyl-5-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-2-methylpropanoate
CID 85109948
2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 139632954
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 24843641
4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 5272792

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-tert-butyl-2-hydroxy-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[3-tert-butyl-2-hydroxy-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate (CID 89356550) is methyl 2-[3-tert-butyl-2-hydroxy-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[3-tert-butyl-2-hydroxy-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[3-tert-butyl-2-hydroxy-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate is COC(=O)C(C)(C)c1cc(/C=C/C(=O)c2ccccc2O)cc(C(C)(C)C)c1O.
What is the InChIKey of methyl 2-[3-tert-butyl-2-hydroxy-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate?
The InChIKey is SDWZHLVUOLPATC-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H28O5/c1-23(2,3)17-13-15(11-12-20(26)16-9-7-8-10-19(16)25)14-18(21(17)27)24(4,5)22(28)29-6/h7-14,25,27H,1-6H3/b12-11+.
What are the key properties of methyl 2-[3-tert-butyl-2-hydroxy-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate?
methyl 2-[3-tert-butyl-2-hydroxy-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate has a molecular weight of 396.48 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-tert-butyl-2-hydroxy-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 89356550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).