propan-2-yl 2-[3-tert-butyl-5-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-2-methylpropanoate

C26H31ClO6 — CID 85109948

IUPACpropan-2-yl 2-[3-tert-butyl-5-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)(C)Oc1cc(C=CC(=O)c2ccc(Cl)cc2O)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H31ClO6/c1-15(2)32-24(31)26(6,7)33-22-13-16(12-19(23(22)30)25(3,4)5)8-11-20(28)18-10-9-17(27)14-21(18)29/h8-15,29-30H,1-7H3
InChIKeyVUIGVCGXBSZBEE-UHFFFAOYSA-N
MW474.98 g/mol
LogP6.05
Rot. Bonds7

About propan-2-yl 2-[3-tert-butyl-5-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-2-methylpropanoate

propan-2-yl 2-[3-tert-butyl-5-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-2-methylpropanoate (PubChem CID 85109948) has the molecular formula C26H31ClO6 and a molecular weight of 474.98 g/mol. Its IUPAC name is propan-2-yl 2-[3-tert-butyl-5-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-tert-butyl-5-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-2-methylpropanoate
PubChem CID85109948
Molecular FormulaC26H31ClO6
Molecular Weight474.98 g/mol
Exact Mass474.18
IUPAC Namepropan-2-yl 2-[3-tert-butyl-5-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)(C)Oc1cc(C=CC(=O)c2ccc(Cl)cc2O)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H31ClO6/c1-15(2)32-24(31)26(6,7)33-22-13-16(12-19(23(22)30)25(3,4)5)8-11-20(28)18-10-9-17(27)14-21(18)29/h8-15,29-30H,1-7H3
InChIKeyVUIGVCGXBSZBEE-UHFFFAOYSA-N
XLogP6.05
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.98
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 122187514
propan-2-yl 4-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoate
CID 87118258
3-[4-tert-butyl-2-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-5-hydroxyphenoxy]butanoic acid
CID 142671532
propan-2-yl 2-[4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 89356556
methyl 2-[3-tert-butyl-2-hydroxy-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]phenyl]-2-methylpropanoate
CID 89356550
5-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,3-dihydroxy-4-propan-2-yloxybenzoic acid
CID 87118326
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-(2,5-dihydroxyphenyl)prop-2-en-1-one
CID 11417320
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 8858293
4-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 150170296
1-(2,4-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 4774258
(E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 101389941
2-[4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-2-methylpropanoic acid
CID 85102437

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-tert-butyl-5-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-2-methylpropanoate?
The IUPAC name of propan-2-yl 2-[3-tert-butyl-5-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-2-methylpropanoate (CID 85109948) is propan-2-yl 2-[3-tert-butyl-5-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-2-methylpropanoate.
What is the SMILES notation for propan-2-yl 2-[3-tert-butyl-5-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-2-methylpropanoate?
The canonical SMILES for propan-2-yl 2-[3-tert-butyl-5-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-2-methylpropanoate is CC(C)OC(=O)C(C)(C)Oc1cc(C=CC(=O)c2ccc(Cl)cc2O)cc(C(C)(C)C)c1O.
What is the InChIKey of propan-2-yl 2-[3-tert-butyl-5-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-2-methylpropanoate?
The InChIKey is VUIGVCGXBSZBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClO6/c1-15(2)32-24(31)26(6,7)33-22-13-16(12-19(23(22)30)25(3,4)5)8-11-20(28)18-10-9-17(27)14-21(18)29/h8-15,29-30H,1-7H3.
What are the key properties of propan-2-yl 2-[3-tert-butyl-5-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-2-methylpropanoate?
propan-2-yl 2-[3-tert-butyl-5-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-2-methylpropanoate has a molecular weight of 474.98 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-tert-butyl-5-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenoxy]-2-methylpropanoate is sourced from PubChem (CID 85109948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).