3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid

C13H14ClNO4 — CID 76914652

IUPAC3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
SMILESCN(C)C(=O)COc1ccc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C13H14ClNO4/c1-15(2)12(16)8-19-11-5-3-9(7-10(11)14)4-6-13(17)18/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyCWDNXZZUSGIMNP-UHFFFAOYSA-N
MW283.71 g/mol
LogP1.90
Rot. Bonds5

About 3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid

3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid (PubChem CID 76914652) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is 3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
PubChem CID76914652
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
SMILESCN(C)C(=O)COc1ccc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C13H14ClNO4/c1-15(2)12(16)8-19-11-5-3-9(7-10(11)14)4-6-13(17)18/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyCWDNXZZUSGIMNP-UHFFFAOYSA-N
XLogP1.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472912
(E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid
CID 104648161
(E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid
CID 55207743
3-[3-chloro-4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914551
3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid
CID 76939183
3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid
CID 76939813
2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid
CID 76914346
3-(3-chloro-4-ethoxyphenyl)prop-2-enoyl chloride
CID 131846945
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841
(E)-3-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726654
3-[3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914549
2-[2-ethoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenoxy]-N,N-dimethylacetamide
CID 8832683

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid (CID 76914652) is 3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid is CN(C)C(=O)COc1ccc(C=CC(=O)O)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The InChIKey is CWDNXZZUSGIMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-15(2)12(16)8-19-11-5-3-9(7-10(11)14)4-6-13(17)18/h3-7H,8H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid has a molecular weight of 283.71 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76914652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).