but-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate

C21H21ClO4 — CID 163297688

IUPACbut-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
SMILESC=CCCOC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H21ClO4/c1-4-5-14-25-20(24)21(2,3)26-18-12-8-16(9-13-18)19(23)15-6-10-17(22)11-7-15/h4,6-13H,1,5,14H2,2-3H3
InChIKeyGQFUXPXPDHCNHF-UHFFFAOYSA-N
MW372.85 g/mol
LogP4.85
Rot. Bonds8

About but-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate

but-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate (PubChem CID 163297688) has the molecular formula C21H21ClO4 and a molecular weight of 372.85 g/mol. Its IUPAC name is but-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Namebut-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
PubChem CID163297688
Molecular FormulaC21H21ClO4
Molecular Weight372.85 g/mol
Exact Mass372.11
IUPAC Namebut-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
SMILESC=CCCOC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H21ClO4/c1-4-5-14-25-20(24)21(2,3)26-18-12-8-16(9-13-18)19(23)15-6-10-17(22)11-7-15/h4,6-13H,1,5,14H2,2-3H3
InChIKeyGQFUXPXPDHCNHF-UHFFFAOYSA-N
XLogP4.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 71360491
9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 141493265
(2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 56666790
tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 21299693
N-[2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoyl]oxymethanimine oxide
CID 58329127
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
4-(dihydroxyamino)oxybutyl 2-[4-[1-(4-chlorophenyl)ethenyl]phenoxy]-2-methylpropanoate
CID 89219256
N-(2-aminoethyl)-2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanamide
CID 58219036
[3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-2-hydroxypropyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 22768000
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanal
CID 87686722
4-(4-chlorophenoxy)-4-methylpent-1-en-3-one
CID 54141191

Frequently Asked Questions

What is the IUPAC name of but-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The IUPAC name of but-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate (CID 163297688) is but-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate.
What is the SMILES notation for but-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The canonical SMILES for but-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate is C=CCCOC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of but-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
The InChIKey is GQFUXPXPDHCNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO4/c1-4-5-14-25-20(24)21(2,3)26-18-12-8-16(9-13-18)19(23)15-6-10-17(22)11-7-15/h4,6-13H,1,5,14H2,2-3H3.
What are the key properties of but-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate?
but-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate has a molecular weight of 372.85 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 163297688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).