methyl 4-(4-chloro-3-methylphenoxy)-2-ethylbut-2-enoate

C14H17ClO3 — CID 77100597

IUPACmethyl 4-(4-chloro-3-methylphenoxy)-2-ethylbut-2-enoate
SMILESCCC(=CCOc1ccc(Cl)c(C)c1)C(=O)OC
InChIInChI=1S/C14H17ClO3/c1-4-11(14(16)17-3)7-8-18-12-5-6-13(15)10(2)9-12/h5-7,9H,4,8H2,1-3H3
InChIKeyVYXMKBXLZPQDBJ-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.54
Rot. Bonds5

About methyl 4-(4-chloro-3-methylphenoxy)-2-ethylbut-2-enoate

methyl 4-(4-chloro-3-methylphenoxy)-2-ethylbut-2-enoate (PubChem CID 77100597) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is methyl 4-(4-chloro-3-methylphenoxy)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-3-methylphenoxy)-2-ethylbut-2-enoate
PubChem CID77100597
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Namemethyl 4-(4-chloro-3-methylphenoxy)-2-ethylbut-2-enoate
SMILESCCC(=CCOc1ccc(Cl)c(C)c1)C(=O)OC
InChIInChI=1S/C14H17ClO3/c1-4-11(14(16)17-3)7-8-18-12-5-6-13(15)10(2)9-12/h5-7,9H,4,8H2,1-3H3
InChIKeyVYXMKBXLZPQDBJ-UHFFFAOYSA-N
XLogP3.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(5-chloro-3-pyridinyl)oxy]-2-ethylbut-2-enoate
CID 77101807
methyl 4-(2,4-dimethylphenoxy)-2-ethylbut-2-enoate
CID 77100370
methyl 4-(2-bromo-4-chlorophenoxy)-2-ethylbut-2-enoate
CID 77100505
1-chloro-4-[4-(4-chloro-3-methylphenoxy)but-2-enoxy]-2-methylbenzene
CID 3397879
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
methyl 4-(2,4-difluorophenoxy)-2-ethylbut-2-enoate
CID 77100526
4-(4-chloro-3-methylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 19191215
4-(4-chloro-3-methylphenoxy)-N-[(2R)-2-(ethylamino)propyl]butanamide
CID 120650627
2-(4-chloro-3-methylphenoxy)-N-[8-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]octyl]acetamide
CID 17233325
methyl 2-bromo-3-(4-chloro-3-methylphenoxy)propanoate
CID 81092453
ethyl 3-(4-chloro-3-methylphenoxy)propanoate
CID 43174157

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-3-methylphenoxy)-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-(4-chloro-3-methylphenoxy)-2-ethylbut-2-enoate (CID 77100597) is methyl 4-(4-chloro-3-methylphenoxy)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-(4-chloro-3-methylphenoxy)-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-(4-chloro-3-methylphenoxy)-2-ethylbut-2-enoate is CCC(=CCOc1ccc(Cl)c(C)c1)C(=O)OC.
What is the InChIKey of methyl 4-(4-chloro-3-methylphenoxy)-2-ethylbut-2-enoate?
The InChIKey is VYXMKBXLZPQDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-4-11(14(16)17-3)7-8-18-12-5-6-13(15)10(2)9-12/h5-7,9H,4,8H2,1-3H3.
What are the key properties of methyl 4-(4-chloro-3-methylphenoxy)-2-ethylbut-2-enoate?
methyl 4-(4-chloro-3-methylphenoxy)-2-ethylbut-2-enoate has a molecular weight of 268.74 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-3-methylphenoxy)-2-ethylbut-2-enoate is sourced from PubChem (CID 77100597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).