3-[3-chloro-4-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]prop-2-enoic acid

C15H17ClO5 — CID 77055262

IUPAC3-[3-chloro-4-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]prop-2-enoic acid
SMILESCCOC(=O)C(CC)Oc1ccc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C15H17ClO5/c1-3-12(15(19)20-4-2)21-13-7-5-10(9-11(13)16)6-8-14(17)18/h5-9,12H,3-4H2,1-2H3,(H,17,18)
InChIKeyYSLHSKGLORROTL-UHFFFAOYSA-N
MW312.75 g/mol
LogP3.16
Rot. Bonds7

About 3-[3-chloro-4-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]prop-2-enoic acid

3-[3-chloro-4-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]prop-2-enoic acid (PubChem CID 77055262) has the molecular formula C15H17ClO5 and a molecular weight of 312.75 g/mol. Its IUPAC name is 3-[3-chloro-4-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]prop-2-enoic acid
PubChem CID77055262
Molecular FormulaC15H17ClO5
Molecular Weight312.75 g/mol
Exact Mass312.08
IUPAC Name3-[3-chloro-4-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]prop-2-enoic acid
SMILESCCOC(=O)C(CC)Oc1ccc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C15H17ClO5/c1-3-12(15(19)20-4-2)21-13-7-5-10(9-11(13)16)6-8-14(17)18/h5-9,12H,3-4H2,1-2H3,(H,17,18)
InChIKeyYSLHSKGLORROTL-UHFFFAOYSA-N
XLogP3.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid
CID 76914346
3-[3-chloro-4-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 76914634
ethyl 2-(2-chloro-4-cyanophenoxy)butanoate
CID 60667384
ethyl (2R)-2-(2-chloro-5-methylphenoxy)butanoate
CID 40613985
ethyl 2-[4-(2-aminopropyl)-2-chlorophenoxy]butanoate
CID 64662197
3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914652
3-[3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxyphenyl]prop-2-enoic acid
CID 76914643
(E)-3-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726654
ethyl (2R)-2-(2-amino-4-chlorophenoxy)butanoate
CID 124503178
ethyl 2-(4-amino-2-chlorophenoxy)pentanoate
CID 83034701
(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

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-chloro-4-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]prop-2-enoic acid (CID 77055262) is 3-[3-chloro-4-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-chloro-4-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-chloro-4-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]prop-2-enoic acid is CCOC(=O)C(CC)Oc1ccc(C=CC(=O)O)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]prop-2-enoic acid?
The InChIKey is YSLHSKGLORROTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO5/c1-3-12(15(19)20-4-2)21-13-7-5-10(9-11(13)16)6-8-14(17)18/h5-9,12H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-chloro-4-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]prop-2-enoic acid?
3-[3-chloro-4-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]prop-2-enoic acid has a molecular weight of 312.75 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 77055262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).