tert-butyl 2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexylphenoxy]-2-methylpropanoate

C29H35BrO4 — CID 90897796

IUPACtert-butyl 2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexylphenoxy]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1ccc(C=CC(=O)c2ccc(Br)cc2)cc1C1CCCCC1
InChIInChI=1S/C29H35BrO4/c1-28(2,3)34-27(32)29(4,5)33-26-18-12-20(19-24(26)21-9-7-6-8-10-21)11-17-25(31)22-13-15-23(30)16-14-22/h11-19,21H,6-10H2,1-5H3
InChIKeyPZVUJIUJUKLUSL-UHFFFAOYSA-N
MW527.50 g/mol
LogP7.89
Rot. Bonds7

About tert-butyl 2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexylphenoxy]-2-methylpropanoate

tert-butyl 2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexylphenoxy]-2-methylpropanoate (PubChem CID 90897796) has the molecular formula C29H35BrO4 and a molecular weight of 527.50 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexylphenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexylphenoxy]-2-methylpropanoate
PubChem CID90897796
Molecular FormulaC29H35BrO4
Molecular Weight527.50 g/mol
Exact Mass526.17
IUPAC Nametert-butyl 2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexylphenoxy]-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1ccc(C=CC(=O)c2ccc(Br)cc2)cc1C1CCCCC1
InChIInChI=1S/C29H35BrO4/c1-28(2,3)34-27(32)29(4,5)33-26-18-12-20(19-24(26)21-9-7-6-8-10-21)11-17-25(31)22-13-15-23(30)16-14-22/h11-19,21H,6-10H2,1-5H3
InChIKeyPZVUJIUJUKLUSL-UHFFFAOYSA-N
XLogP7.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.50
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexylphenoxy]-2-methylpropanoate with MolForge

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Related Compounds

tert-butyl (E)-3-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylphenyl]prop-2-enoate
CID 18352482
(E)-3-(3-chloro-4-methoxyphenyl)-1-(4-cyclohexylphenyl)prop-2-en-1-one
CID 6054637
tert-butyl 2-[4-[3-[4-(2-cyclohexylsulfanylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 67216982
tert-butyl 2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-[4-(2-cyclohexylethoxy)phenyl]-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 161301282
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234416
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]-2-methylpropanoic acid
CID 25062862
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
tert-butyl 2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoate;2-[4-[(E)-3-(4-methoxy-3-methylphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 158900701
(E)-1-(4-bromophenyl)-3-[3-[(4-tert-butylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19541271
3-(4-bromophenyl)-1-cyclohexylprop-2-en-1-one
CID 4000745
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 6125386

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexylphenoxy]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexylphenoxy]-2-methylpropanoate (CID 90897796) is tert-butyl 2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexylphenoxy]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexylphenoxy]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexylphenoxy]-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)Oc1ccc(C=CC(=O)c2ccc(Br)cc2)cc1C1CCCCC1.
What is the InChIKey of tert-butyl 2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexylphenoxy]-2-methylpropanoate?
The InChIKey is PZVUJIUJUKLUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrO4/c1-28(2,3)34-27(32)29(4,5)33-26-18-12-20(19-24(26)21-9-7-6-8-10-21)11-17-25(31)22-13-15-23(30)16-14-22/h11-19,21H,6-10H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexylphenoxy]-2-methylpropanoate?
tert-butyl 2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexylphenoxy]-2-methylpropanoate has a molecular weight of 527.50 g/mol, XLogP of 7.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-2-cyclohexylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 90897796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).