2-[(3-chlorophenoxy)methyl]prop-2-enoic acid;hydrochloride

C10H10Cl2O3 — CID 70511499

IUPAC2-[(3-chlorophenoxy)methyl]prop-2-enoic acid;hydrochloride
SMILESC=C(COc1cccc(Cl)c1)C(=O)O.Cl
InChIInChI=1S/C10H9ClO3.ClH/c1-7(10(12)13)6-14-9-4-2-3-8(11)5-9;/h2-5H,1,6H2,(H,12,13);1H
InChIKeyCNQSZWVTPRMCHN-UHFFFAOYSA-N
MW249.09 g/mol
LogP2.78
Rot. Bonds4

About 2-[(3-chlorophenoxy)methyl]prop-2-enoic acid;hydrochloride

2-[(3-chlorophenoxy)methyl]prop-2-enoic acid;hydrochloride (PubChem CID 70511499) has the molecular formula C10H10Cl2O3 and a molecular weight of 249.09 g/mol. Its IUPAC name is 2-[(3-chlorophenoxy)methyl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3-chlorophenoxy)methyl]prop-2-enoic acid;hydrochloride
PubChem CID70511499
Molecular FormulaC10H10Cl2O3
Molecular Weight249.09 g/mol
Exact Mass248.00
IUPAC Name2-[(3-chlorophenoxy)methyl]prop-2-enoic acid;hydrochloride
SMILESC=C(COc1cccc(Cl)c1)C(=O)O.Cl
InChIInChI=1S/C10H9ClO3.ClH/c1-7(10(12)13)6-14-9-4-2-3-8(11)5-9;/h2-5H,1,6H2,(H,12,13);1H
InChIKeyCNQSZWVTPRMCHN-UHFFFAOYSA-N
XLogP2.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.09
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3-chlorophenoxy)methyl]prop-2-enoic acid;hydrochloride 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

phenyl 2-(3-chlorophenoxy)acetate
CID 19179107
lithium 2-(3-chlorophenoxy)acetate
CID 19205694
(E)-4-(3-chlorophenoxy)-3-methylbut-2-enoic acid
CID 63775220
potassium 3-(3-chlorophenoxy)prop-1-en-2-yl-trifluoroboranuide
CID 106746577
CID 131885829
CID 131885829
(2R)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78921941
1-(3-chlorophenoxy)-3-ethoxypropan-2-one
CID 114553807
2-[(4-phenylphenoxy)methyl]prop-2-enoic acid
CID 13368547
2-[[2-(3-chlorophenoxy)acetyl]amino]propanoic acid
CID 43239395
1-(3-chlorophenoxy)-3-(triphenyl-λ5-phosphanylidene)propan-2-one
CID 22629947
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 80750925
1-(3-chlorophenoxy)hept-6-en-2-one
CID 105104316

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenoxy)methyl]prop-2-enoic acid;hydrochloride?
The IUPAC name of 2-[(3-chlorophenoxy)methyl]prop-2-enoic acid;hydrochloride (CID 70511499) is 2-[(3-chlorophenoxy)methyl]prop-2-enoic acid;hydrochloride.
What is the SMILES notation for 2-[(3-chlorophenoxy)methyl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for 2-[(3-chlorophenoxy)methyl]prop-2-enoic acid;hydrochloride is C=C(COc1cccc(Cl)c1)C(=O)O.Cl.
What is the InChIKey of 2-[(3-chlorophenoxy)methyl]prop-2-enoic acid;hydrochloride?
The InChIKey is CNQSZWVTPRMCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3.ClH/c1-7(10(12)13)6-14-9-4-2-3-8(11)5-9;/h2-5H,1,6H2,(H,12,13);1H.
What are the key properties of 2-[(3-chlorophenoxy)methyl]prop-2-enoic acid;hydrochloride?
2-[(3-chlorophenoxy)methyl]prop-2-enoic acid;hydrochloride has a molecular weight of 249.09 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenoxy)methyl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 70511499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).