3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride

C11H10Cl2O2 — CID 131846945

IUPAC3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride
SMILESCCOc1ccc(C=CC(=O)Cl)cc1Cl
InChIInChI=1S/C11H10Cl2O2/c1-2-15-10-5-3-8(7-9(10)12)4-6-11(13)14/h3-7H,2H2,1H3
InChIKeyRIRRJOYNISGXFX-UHFFFAOYSA-N
MW245.10 g/mol
LogP3.52
Rot. Bonds4

About 3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride

3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride (PubChem CID 131846945) has the molecular formula C11H10Cl2O2 and a molecular weight of 245.10 g/mol. Its IUPAC name is 3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride.

Molecular Properties

Compound Name3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride
PubChem CID131846945
Molecular FormulaC11H10Cl2O2
Molecular Weight245.10 g/mol
Exact Mass244.01
IUPAC Name3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride
SMILESCCOc1ccc(C=CC(=O)Cl)cc1Cl
InChIInChI=1S/C11H10Cl2O2/c1-2-15-10-5-3-8(7-9(10)12)4-6-11(13)14/h3-7H,2H2,1H3
InChIKeyRIRRJOYNISGXFX-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-chloro-4-ethoxyphenyl)prop-2-en-1-ol
CID 141410707
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoyl chloride
CID 91684850
(E)-3-(5-chloro-2-ethoxyphenyl)prop-2-enoyl chloride
CID 82041781
(E)-3-(3-chloro-4-ethoxyphenyl)prop-2-en-1-amine
CID 82284249
3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914652
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride
CID 82042141
(E)-3-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726654
(E)-3-(4-butoxy-3-chlorophenyl)-N-hydroxyprop-2-enamide
CID 125487478
3-(3,4-diethoxyphenyl)prop-2-enamide
CID 75266278
(E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid
CID 104648161
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652
(E)-3-(3-chloro-4-pentoxyphenyl)-N-hydroxyprop-2-enamide
CID 125487424

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride?
The IUPAC name of 3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride (CID 131846945) is 3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride.
What is the SMILES notation for 3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride?
The canonical SMILES for 3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride is CCOc1ccc(C=CC(=O)Cl)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride?
The InChIKey is RIRRJOYNISGXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O2/c1-2-15-10-5-3-8(7-9(10)12)4-6-11(13)14/h3-7H,2H2,1H3.
What are the key properties of 3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride?
3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride has a molecular weight of 245.10 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride is sourced from PubChem (CID 131846945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).