ethyl 2-[4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]phenoxy]-2-methylpropanoate

C21H20Cl2O4 — CID 54587554

IUPACethyl 2-[4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(C(=O)/C=C/c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C21H20Cl2O4/c1-4-26-20(25)21(2,3)27-18-8-6-15(7-9-18)19(24)10-5-14-11-16(22)13-17(23)12-14/h5-13H,4H2,1-3H3/b10-5+
InChIKeyKUVQCHVCGRENTP-BJMVGYQFSA-N
MW407.29 g/mol
LogP5.61
Rot. Bonds7

About ethyl 2-[4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]phenoxy]-2-methylpropanoate

ethyl 2-[4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]phenoxy]-2-methylpropanoate (PubChem CID 54587554) has the molecular formula C21H20Cl2O4 and a molecular weight of 407.29 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]phenoxy]-2-methylpropanoate
PubChem CID54587554
Molecular FormulaC21H20Cl2O4
Molecular Weight407.29 g/mol
Exact Mass406.07
IUPAC Nameethyl 2-[4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(C(=O)/C=C/c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C21H20Cl2O4/c1-4-26-20(25)21(2,3)27-18-8-6-15(7-9-18)19(24)10-5-14-11-16(22)13-17(23)12-14/h5-13H,4H2,1-3H3/b10-5+
InChIKeyKUVQCHVCGRENTP-BJMVGYQFSA-N
XLogP5.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.29
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
(E)-3-(3,5-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 138963100
2-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 7324879
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 6141383
propyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 71360491
(E)-3-(3-chloro-4-hydroxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 52771907
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 8833031
ethyl 2-[4-(2-amino-2-oxoethyl)phenoxy]-2-methylpropanoate
CID 156541205
ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate
CID 21494890
ethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate
CID 159171684

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]phenoxy]-2-methylpropanoate (CID 54587554) is ethyl 2-[4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(C(=O)/C=C/c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of ethyl 2-[4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]phenoxy]-2-methylpropanoate?
The InChIKey is KUVQCHVCGRENTP-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H20Cl2O4/c1-4-26-20(25)21(2,3)27-18-8-6-15(7-9-18)19(24)10-5-14-11-16(22)13-17(23)12-14/h5-13H,4H2,1-3H3/b10-5+.
What are the key properties of ethyl 2-[4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]phenoxy]-2-methylpropanoate has a molecular weight of 407.29 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 54587554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).