3-[2-(carboxymethoxy)-5-chloro-3-methoxyphenyl]prop-2-enoic acid

C12H11ClO6 — CID 57363162

IUPAC3-[2-(carboxymethoxy)-5-chloro-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(Cl)cc(C=CC(=O)O)c1OCC(=O)O
InChIInChI=1S/C12H11ClO6/c1-18-9-5-8(13)4-7(2-3-10(14)15)12(9)19-6-11(16)17/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyKHPNGOQRRHJXQJ-UHFFFAOYSA-N
MW286.67 g/mol
LogP1.91
Rot. Bonds6

About 3-[2-(carboxymethoxy)-5-chloro-3-methoxyphenyl]prop-2-enoic acid

3-[2-(carboxymethoxy)-5-chloro-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 57363162) has the molecular formula C12H11ClO6 and a molecular weight of 286.67 g/mol. Its IUPAC name is 3-[2-(carboxymethoxy)-5-chloro-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(carboxymethoxy)-5-chloro-3-methoxyphenyl]prop-2-enoic acid
PubChem CID57363162
Molecular FormulaC12H11ClO6
Molecular Weight286.67 g/mol
Exact Mass286.02
IUPAC Name3-[2-(carboxymethoxy)-5-chloro-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(Cl)cc(C=CC(=O)O)c1OCC(=O)O
InChIInChI=1S/C12H11ClO6/c1-18-9-5-8(13)4-7(2-3-10(14)15)12(9)19-6-11(16)17/h2-5H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyKHPNGOQRRHJXQJ-UHFFFAOYSA-N
XLogP1.91
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.67
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-chloro-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 104666577
(E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 104666589
(E)-3-[5-chloro-2-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 104666638
2-[2-[(E)-2-carboxyethenyl]-4-chloro-6-methoxyphenoxy]butanoic acid
CID 104666587
(E)-3-[5-chloro-3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 104666607
3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20985993
(E)-3-(2-chloro-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 175120401
2-(2-chloro-4-formyl-6-methoxyphenoxy)acetic acid
CID 957945
(Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid
CID 83969113
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
(E)-3-[3,5-dichloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
CID 43516454
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113

Frequently Asked Questions

What is the IUPAC name of 3-[2-(carboxymethoxy)-5-chloro-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(carboxymethoxy)-5-chloro-3-methoxyphenyl]prop-2-enoic acid (CID 57363162) is 3-[2-(carboxymethoxy)-5-chloro-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(carboxymethoxy)-5-chloro-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(carboxymethoxy)-5-chloro-3-methoxyphenyl]prop-2-enoic acid is COc1cc(Cl)cc(C=CC(=O)O)c1OCC(=O)O.
What is the InChIKey of 3-[2-(carboxymethoxy)-5-chloro-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is KHPNGOQRRHJXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO6/c1-18-9-5-8(13)4-7(2-3-10(14)15)12(9)19-6-11(16)17/h2-5H,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[2-(carboxymethoxy)-5-chloro-3-methoxyphenyl]prop-2-enoic acid?
3-[2-(carboxymethoxy)-5-chloro-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 286.67 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(carboxymethoxy)-5-chloro-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 57363162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).