methyl 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-ethylbut-2-enoate

C17H23ClO3 — CID 77100918

IUPACmethyl 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-ethylbut-2-enoate
SMILESCCC(=CCOc1cc(C)c(Cl)cc1C(C)C)C(=O)OC
InChIInChI=1S/C17H23ClO3/c1-6-13(17(19)20-5)7-8-21-16-9-12(4)15(18)10-14(16)11(2)3/h7,9-11H,6,8H2,1-5H3
InChIKeyIRYZTXGSLVZHCW-UHFFFAOYSA-N
MW310.82 g/mol
LogP4.66
Rot. Bonds6

About methyl 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-ethylbut-2-enoate

methyl 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-ethylbut-2-enoate (PubChem CID 77100918) has the molecular formula C17H23ClO3 and a molecular weight of 310.82 g/mol. Its IUPAC name is methyl 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-ethylbut-2-enoate
PubChem CID77100918
Molecular FormulaC17H23ClO3
Molecular Weight310.82 g/mol
Exact Mass310.13
IUPAC Namemethyl 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-ethylbut-2-enoate
SMILESCCC(=CCOc1cc(C)c(Cl)cc1C(C)C)C(=O)OC
InChIInChI=1S/C17H23ClO3/c1-6-13(17(19)20-5)7-8-21-16-9-12(4)15(18)10-14(16)11(2)3/h7,9-11H,6,8H2,1-5H3
InChIKeyIRYZTXGSLVZHCW-UHFFFAOYSA-N
XLogP4.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-ethylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-(4-chloro-3-methylphenoxy)-2-ethylbut-2-enoate
CID 77100597
methyl 4-(2,4-dimethylphenoxy)-2-ethylbut-2-enoate
CID 77100370
methyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate
CID 77100505
methyl 4-(2,6-dimethoxy-4-methylphenoxy)-2-ethylbut-2-enoate
CID 77101024
methyl 4-[(5-chloro-3-pyridinyl)oxy]-2-ethylbut-2-enoate
CID 77101807
methyl 4-(4-ethoxyphenoxy)-2-ethylbut-2-enoate
CID 77100339
ethyl 2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-fluoroacetate
CID 79357323
methyl (Z)-4-(4-bromo-3-methylphenoxy)-2-ethylbut-2-enoate
CID 83133070
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethanone
CID 118555851
1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene
CID 154267384
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)pentanehydrazide
CID 83047266
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-methylethanamine
CID 62584526

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-ethylbut-2-enoate (CID 77100918) is methyl 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-ethylbut-2-enoate is CCC(=CCOc1cc(C)c(Cl)cc1C(C)C)C(=O)OC.
What is the InChIKey of methyl 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-ethylbut-2-enoate?
The InChIKey is IRYZTXGSLVZHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO3/c1-6-13(17(19)20-5)7-8-21-16-9-12(4)15(18)10-14(16)11(2)3/h7,9-11H,6,8H2,1-5H3.
What are the key properties of methyl 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-ethylbut-2-enoate?
methyl 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-ethylbut-2-enoate has a molecular weight of 310.82 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-ethylbut-2-enoate is sourced from PubChem (CID 77100918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).