methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate

C11H9ClO3 — CID 75631786

IUPACmethyl 3-(4-chloro-2-formylphenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(Cl)cc1C=O
InChIInChI=1S/C11H9ClO3/c1-15-11(14)5-3-8-2-4-10(12)6-9(8)7-13/h2-7H,1H3
InChIKeyCEDZDMRWXZLDIE-UHFFFAOYSA-N
MW224.64 g/mol
LogP2.34
Rot. Bonds3

About methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate

methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate (PubChem CID 75631786) has the molecular formula C11H9ClO3 and a molecular weight of 224.64 g/mol. Its IUPAC name is methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-2-formylphenyl)prop-2-enoate
PubChem CID75631786
Molecular FormulaC11H9ClO3
Molecular Weight224.64 g/mol
Exact Mass224.02
IUPAC Namemethyl 3-(4-chloro-2-formylphenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(Cl)cc1C=O
InChIInChI=1S/C11H9ClO3/c1-15-11(14)5-3-8-2-4-10(12)6-9(8)7-13/h2-7H,1H3
InChIKeyCEDZDMRWXZLDIE-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-chlorobenzaldehyde;methyl (E)-3-(2-bromo-4-chlorophenyl)prop-2-enoate
CID 158910064
methyl 3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 169479768
methyl 3-(2-amino-4-chlorophenyl)prop-2-enoate
CID 54391756
methyl 3-(5-chloro-3-formyl-2-hydroxyphenyl)prop-2-enoate
CID 169479153
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
methyl (E)-3-(4-chloro-2-formylphenoxy)prop-2-enoate
CID 102230344
methyl 3-(5-chloro-1H-indol-3-yl)prop-2-enoate
CID 66662365
methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate
CID 131886234
methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 20667123
methyl (E)-3-(4-formyl-3-methylphenyl)prop-2-enoate
CID 138643130
methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate
CID 139622680

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate?
The IUPAC name of methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate (CID 75631786) is methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate is COC(=O)C=Cc1ccc(Cl)cc1C=O.
What is the InChIKey of methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate?
The InChIKey is CEDZDMRWXZLDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO3/c1-15-11(14)5-3-8-2-4-10(12)6-9(8)7-13/h2-7H,1H3.
What are the key properties of methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate?
methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate has a molecular weight of 224.64 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-2-formylphenyl)prop-2-enoate is sourced from PubChem (CID 75631786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).