tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]propanoate

C22H21BrCl2O4 — CID 89260379

IUPACtert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]propanoate
SMILESCC(Oc1ccc(/C=C/C(=O)c2ccc(Br)cc2)c(Cl)c1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C22H21BrCl2O4/c1-13(21(27)29-22(2,3)4)28-18-12-8-15(19(24)20(18)25)7-11-17(26)14-5-9-16(23)10-6-14/h5-13H,1-4H3/b11-7+
InChIKeyQXFJPERYPVDRQW-YRNVUSSQSA-N
MW500.22 g/mol
LogP6.76
Rot. Bonds6

About tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]propanoate

tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]propanoate (PubChem CID 89260379) has the molecular formula C22H21BrCl2O4 and a molecular weight of 500.22 g/mol. Its IUPAC name is tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]propanoate
PubChem CID89260379
Molecular FormulaC22H21BrCl2O4
Molecular Weight500.22 g/mol
Exact Mass498.00
IUPAC Nametert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]propanoate
SMILESCC(Oc1ccc(/C=C/C(=O)c2ccc(Br)cc2)c(Cl)c1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C22H21BrCl2O4/c1-13(21(27)29-22(2,3)4)28-18-12-8-15(19(24)20(18)25)7-11-17(26)14-5-9-16(23)10-6-14/h5-13H,1-4H3/b11-7+
InChIKeyQXFJPERYPVDRQW-YRNVUSSQSA-N
XLogP6.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.22
LogP ≤ 56.76
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-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]propanoate with MolForge

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Related Compounds

2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]-2-methylpropanoic acid
CID 25062862
tert-butyl 2-(4-bromo-2-fluorophenoxy)propanoate
CID 66336995
1-(4-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848600
(E)-3-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5346121
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 19541408
4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxy-2-(trifluoromethyl)benzoic acid
CID 68858399
(E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-bromophenyl]prop-2-enoic acid
CID 43147751
tert-butyl 2-[2,3-dichloro-4-[(E)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoate
CID 25059214
3-(2-aminophenyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 68666739
(E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 6244990
3-(5-bromo-2-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 2880937
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
CID 155540746

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]propanoate?
The IUPAC name of tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]propanoate (CID 89260379) is tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]propanoate.
What is the SMILES notation for tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]propanoate?
The canonical SMILES for tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]propanoate is CC(Oc1ccc(/C=C/C(=O)c2ccc(Br)cc2)c(Cl)c1Cl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]propanoate?
The InChIKey is QXFJPERYPVDRQW-YRNVUSSQSA-N. The full InChI is InChI=1S/C22H21BrCl2O4/c1-13(21(27)29-22(2,3)4)28-18-12-8-15(19(24)20(18)25)7-11-17(26)14-5-9-16(23)10-6-14/h5-13H,1-4H3/b11-7+.
What are the key properties of tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]propanoate?
tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]propanoate has a molecular weight of 500.22 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]-2,3-dichlorophenoxy]propanoate is sourced from PubChem (CID 89260379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).