prop-2-enyl 2-(4-chlorophenyl)-2-(3-methylphenoxy)acetate

C18H17ClO3 — CID 89116754

IUPACprop-2-enyl 2-(4-chlorophenyl)-2-(3-methylphenoxy)acetate
SMILESC=CCOC(=O)C(Oc1cccc(C)c1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClO3/c1-3-11-21-18(20)17(14-7-9-15(19)10-8-14)22-16-6-4-5-13(2)12-16/h3-10,12,17H,1,11H2,2H3
InChIKeyRXMVNMAVWZEDHE-UHFFFAOYSA-N
MW316.78 g/mol
LogP4.50
Rot. Bonds6

About prop-2-enyl 2-(4-chlorophenyl)-2-(3-methylphenoxy)acetate

prop-2-enyl 2-(4-chlorophenyl)-2-(3-methylphenoxy)acetate (PubChem CID 89116754) has the molecular formula C18H17ClO3 and a molecular weight of 316.78 g/mol. Its IUPAC name is prop-2-enyl 2-(4-chlorophenyl)-2-(3-methylphenoxy)acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-(4-chlorophenyl)-2-(3-methylphenoxy)acetate
PubChem CID89116754
Molecular FormulaC18H17ClO3
Molecular Weight316.78 g/mol
Exact Mass316.09
IUPAC Nameprop-2-enyl 2-(4-chlorophenyl)-2-(3-methylphenoxy)acetate
SMILESC=CCOC(=O)C(Oc1cccc(C)c1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClO3/c1-3-11-21-18(20)17(14-7-9-15(19)10-8-14)22-16-6-4-5-13(2)12-16/h3-10,12,17H,1,11H2,2H3
InChIKeyRXMVNMAVWZEDHE-UHFFFAOYSA-N
XLogP4.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-2-(3-methylphenoxy)ethanamine
CID 55015152
methyl 2-(3-chlorophenoxy)-2-[4-(4-chlorophenoxy)phenyl]acetate
CID 12531856
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(3-methylphenoxy)acetamide
CID 8751664
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 8636590
[[amino-(4-chlorophenyl)methylidene]amino] 2-(3-methylphenoxy)propanoate
CID 3646582
ethyl 2-(3-methoxyphenoxy)-2-phenylacetate
CID 117065644
(2R)-2-(4-chlorophenoxy)-N-(3-prop-2-enoxyphenyl)propanamide
CID 26239058
2-(4-chlorophenyl)-2-[4-hydroxy-2,6-bis(prop-2-enyl)phenoxy]acetic acid
CID 91497959
2-chloro-2-(3-methylphenoxy)ethanol
CID 70372879
dimethyl 2-(3-methylphenoxy)propanedioate
CID 94687292
ethene;(3-methylphenyl) prop-2-enoate
CID 161018707
(3-methylphenyl) 3-aminopropanoate
CID 82111471

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(4-chlorophenyl)-2-(3-methylphenoxy)acetate?
The IUPAC name of prop-2-enyl 2-(4-chlorophenyl)-2-(3-methylphenoxy)acetate (CID 89116754) is prop-2-enyl 2-(4-chlorophenyl)-2-(3-methylphenoxy)acetate.
What is the SMILES notation for prop-2-enyl 2-(4-chlorophenyl)-2-(3-methylphenoxy)acetate?
The canonical SMILES for prop-2-enyl 2-(4-chlorophenyl)-2-(3-methylphenoxy)acetate is C=CCOC(=O)C(Oc1cccc(C)c1)c1ccc(Cl)cc1.
What is the InChIKey of prop-2-enyl 2-(4-chlorophenyl)-2-(3-methylphenoxy)acetate?
The InChIKey is RXMVNMAVWZEDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO3/c1-3-11-21-18(20)17(14-7-9-15(19)10-8-14)22-16-6-4-5-13(2)12-16/h3-10,12,17H,1,11H2,2H3.
What are the key properties of prop-2-enyl 2-(4-chlorophenyl)-2-(3-methylphenoxy)acetate?
prop-2-enyl 2-(4-chlorophenyl)-2-(3-methylphenoxy)acetate has a molecular weight of 316.78 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(4-chlorophenyl)-2-(3-methylphenoxy)acetate is sourced from PubChem (CID 89116754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).