(E)-3-(2-ethoxy-3-methoxyphenyl)prop-2-enoyl chloride

C12H13ClO3 — CID 82041550

IUPAC(E)-3-(2-ethoxy-3-methoxyphenyl)prop-2-enoyl chloride
SMILESCCOc1c(/C=C/C(=O)Cl)cccc1OC
InChIInChI=1S/C12H13ClO3/c1-3-16-12-9(7-8-11(13)14)5-4-6-10(12)15-2/h4-8H,3H2,1-2H3/b8-7+
InChIKeyWZDZOQNCIJIWOT-BQYQJAHWSA-N
MW240.69 g/mol
LogP2.87
Rot. Bonds5

About (E)-3-(2-ethoxy-3-methoxyphenyl)prop-2-enoyl chloride

(E)-3-(2-ethoxy-3-methoxyphenyl)prop-2-enoyl chloride (PubChem CID 82041550) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is (E)-3-(2-ethoxy-3-methoxyphenyl)prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-(2-ethoxy-3-methoxyphenyl)prop-2-enoyl chloride
PubChem CID82041550
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name(E)-3-(2-ethoxy-3-methoxyphenyl)prop-2-enoyl chloride
SMILESCCOc1c(/C=C/C(=O)Cl)cccc1OC
InChIInChI=1S/C12H13ClO3/c1-3-16-12-9(7-8-11(13)14)5-4-6-10(12)15-2/h4-8H,3H2,1-2H3/b8-7+
InChIKeyWZDZOQNCIJIWOT-BQYQJAHWSA-N
XLogP2.87
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 ≤ 52.87
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

3-[2-(ethoxymethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 77066583
2-ethoxy-1-methoxy-3-[(Z)-2-nitroethenyl]benzene
CID 2060851
(1E,6E)-1,7-bis[3-methoxy-2-(methoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 68553300
2-ethoxy-1-methoxy-3-[(E)-2-nitroethenyl]benzene
CID 896112
2-ethoxy-3-methoxybenzoyl chloride
CID 21314777
(E)-3-[2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 43471782
1-ethenyl-2-ethoxy-3-methoxybenzene
CID 11629687
(E)-3-(3-methoxy-2-prop-2-enoxyphenyl)prop-2-enoic acid
CID 43471785
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
(NE)-N-[(2-ethoxy-3-methoxyphenyl)methylidene]hydroxylamine
CID 23722991
2-[carboxymethyl-[(Z)-(2-ethoxy-3-methoxyphenyl)methylideneamino]amino]acetic acid
CID 110507010
(E)-3-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43471828

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-ethoxy-3-methoxyphenyl)prop-2-enoyl chloride?
The IUPAC name of (E)-3-(2-ethoxy-3-methoxyphenyl)prop-2-enoyl chloride (CID 82041550) is (E)-3-(2-ethoxy-3-methoxyphenyl)prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-(2-ethoxy-3-methoxyphenyl)prop-2-enoyl chloride?
The canonical SMILES for (E)-3-(2-ethoxy-3-methoxyphenyl)prop-2-enoyl chloride is CCOc1c(/C=C/C(=O)Cl)cccc1OC.
What is the InChIKey of (E)-3-(2-ethoxy-3-methoxyphenyl)prop-2-enoyl chloride?
The InChIKey is WZDZOQNCIJIWOT-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-3-16-12-9(7-8-11(13)14)5-4-6-10(12)15-2/h4-8H,3H2,1-2H3/b8-7+.
What are the key properties of (E)-3-(2-ethoxy-3-methoxyphenyl)prop-2-enoyl chloride?
(E)-3-(2-ethoxy-3-methoxyphenyl)prop-2-enoyl chloride has a molecular weight of 240.69 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethoxy-3-methoxyphenyl)prop-2-enoyl chloride is sourced from PubChem (CID 82041550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).