2-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate

C27H25ClO5 — CID 7324879

IUPAC2-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOc1ccc(/C=C\C(=O)c2ccccc2)cc1
InChIInChI=1S/C27H25ClO5/c1-27(2,33-24-15-11-22(28)12-16-24)26(30)32-19-18-31-23-13-8-20(9-14-23)10-17-25(29)21-6-4-3-5-7-21/h3-17H,18-19H2,1-2H3/b17-10-
InChIKeyBUZAOCGYKNRDTE-YVLHZVERSA-N
MW464.95 g/mol
LogP6.02
Rot. Bonds10

About 2-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate

2-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate (PubChem CID 7324879) has the molecular formula C27H25ClO5 and a molecular weight of 464.95 g/mol. Its IUPAC name is 2-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Name2-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
PubChem CID7324879
Molecular FormulaC27H25ClO5
Molecular Weight464.95 g/mol
Exact Mass464.14
IUPAC Name2-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOc1ccc(/C=C\C(=O)c2ccccc2)cc1
InChIInChI=1S/C27H25ClO5/c1-27(2,33-24-15-11-22(28)12-16-24)26(30)32-19-18-31-23-13-8-20(9-14-23)10-17-25(29)21-6-4-3-5-7-21/h3-17H,18-19H2,1-2H3/b17-10-
InChIKeyBUZAOCGYKNRDTE-YVLHZVERSA-N
XLogP6.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
(E)-3-[4-[2-(4-ethenylphenoxy)ethoxy]phenyl]-1-phenylprop-2-en-1-one
CID 22026760
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
ethyl 2-[4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]phenoxy]-2-methylpropanoate
CID 54587554
phenacyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 782046
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232
2-[4-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]phenoxy]ethyl 2-bromo-2-methylpropanoate
CID 101196736
2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoate;methane;4-(3-oxo-3-phenylprop-1-enyl)benzoic acid
CID 157295694
(E)-1-phenyl-3-[4-[2-(4-prop-1-en-2-ylphenoxy)ethyl]phenyl]prop-2-en-1-one
CID 22026813
1-butoxy-4-ethenylbenzene;4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 174464143
3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-phenylprop-2-en-1-one
CID 2887573

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The IUPAC name of 2-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate (CID 7324879) is 2-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate.
What is the SMILES notation for 2-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The canonical SMILES for 2-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate is CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOc1ccc(/C=C\C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate?
The InChIKey is BUZAOCGYKNRDTE-YVLHZVERSA-N. The full InChI is InChI=1S/C27H25ClO5/c1-27(2,33-24-15-11-22(28)12-16-24)26(30)32-19-18-31-23-13-8-20(9-14-23)10-17-25(29)21-6-4-3-5-7-21/h3-17H,18-19H2,1-2H3/b17-10-.
What are the key properties of 2-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate?
2-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate has a molecular weight of 464.95 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate is sourced from PubChem (CID 7324879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).