(E)-4-(3-methoxyphenoxy)-2-methylbut-2-enoyl chloride

C12H13ClO3 — CID 125476170

IUPAC(E)-4-(3-methoxyphenoxy)-2-methylbut-2-enoyl chloride
SMILESCOc1cccc(OC/C=C(\C)C(=O)Cl)c1
InChIInChI=1S/C12H13ClO3/c1-9(12(13)14)6-7-16-11-5-3-4-10(8-11)15-2/h3-6,8H,7H2,1-2H3/b9-6+
InChIKeyFFBDQDICJYGJBP-RMKNXTFCSA-N
MW240.69 g/mol
LogP2.79
Rot. Bonds5

About (E)-4-(3-methoxyphenoxy)-2-methylbut-2-enoyl chloride

(E)-4-(3-methoxyphenoxy)-2-methylbut-2-enoyl chloride (PubChem CID 125476170) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is (E)-4-(3-methoxyphenoxy)-2-methylbut-2-enoyl chloride.

Molecular Properties

Compound Name(E)-4-(3-methoxyphenoxy)-2-methylbut-2-enoyl chloride
PubChem CID125476170
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name(E)-4-(3-methoxyphenoxy)-2-methylbut-2-enoyl chloride
SMILESCOc1cccc(OC/C=C(\C)C(=O)Cl)c1
InChIInChI=1S/C12H13ClO3/c1-9(12(13)14)6-7-16-11-5-3-4-10(8-11)15-2/h3-6,8H,7H2,1-2H3/b9-6+
InChIKeyFFBDQDICJYGJBP-RMKNXTFCSA-N
XLogP2.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2E)-7,7-dichloro-3-methylhepta-2,6-dienoxy]-3-methoxybenzene
CID 21489597
2-(3-methoxyphenoxy)acetaldehyde
CID 15692237
1-[(E)-4,4-diethoxy-3-methylbut-2-enoxy]-3-methoxybenzene
CID 70549049
methyl 4-(3-iodophenoxy)-2-methylbut-2-enoate
CID 77074437
(E)-2-fluoro-4-(3-methoxyphenoxy)but-2-en-1-amine;hydrochloride
CID 66983045
methyl 4-[3-(methoxymethyl)phenoxy]-2-methylbut-2-enoate
CID 77075114
(3-methoxyphenoxy)methanol
CID 10442564
1-(chloromethoxy)-3-methoxybenzene
CID 59086252
4-[(3-methoxyphenyl)methoxy]-2-methylbut-2-enoic acid
CID 77075874
1-chloro-3-(3-methylbut-2-enoxy)benzene
CID 60644549
2-hydroxy-3-(3-methoxyphenoxy)propanoic acid
CID 105465737
N-[2-(3-methoxyphenoxy)ethyl]-N-methylacetamide
CID 118193850

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-methoxyphenoxy)-2-methylbut-2-enoyl chloride?
The IUPAC name of (E)-4-(3-methoxyphenoxy)-2-methylbut-2-enoyl chloride (CID 125476170) is (E)-4-(3-methoxyphenoxy)-2-methylbut-2-enoyl chloride.
What is the SMILES notation for (E)-4-(3-methoxyphenoxy)-2-methylbut-2-enoyl chloride?
The canonical SMILES for (E)-4-(3-methoxyphenoxy)-2-methylbut-2-enoyl chloride is COc1cccc(OC/C=C(\C)C(=O)Cl)c1.
What is the InChIKey of (E)-4-(3-methoxyphenoxy)-2-methylbut-2-enoyl chloride?
The InChIKey is FFBDQDICJYGJBP-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-9(12(13)14)6-7-16-11-5-3-4-10(8-11)15-2/h3-6,8H,7H2,1-2H3/b9-6+.
What are the key properties of (E)-4-(3-methoxyphenoxy)-2-methylbut-2-enoyl chloride?
(E)-4-(3-methoxyphenoxy)-2-methylbut-2-enoyl chloride has a molecular weight of 240.69 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-methoxyphenoxy)-2-methylbut-2-enoyl chloride is sourced from PubChem (CID 125476170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).