2-[2-[(E)-2-carboxyethenyl]-4-chloro-6-methoxyphenoxy]butanoic acid

C14H15ClO6 — CID 104666587

IUPAC2-[2-[(E)-2-carboxyethenyl]-4-chloro-6-methoxyphenoxy]butanoic acid
SMILESCCC(Oc1c(/C=C/C(=O)O)cc(Cl)cc1OC)C(=O)O
InChIInChI=1S/C14H15ClO6/c1-3-10(14(18)19)21-13-8(4-5-12(16)17)6-9(15)7-11(13)20-2/h4-7,10H,3H2,1-2H3,(H,16,17)(H,18,19)/b5-4+
InChIKeyMMZBYUISSRLBSW-SNAWJCMRSA-N
MW314.72 g/mol
LogP2.69
Rot. Bonds7

About 2-[2-[(E)-2-carboxyethenyl]-4-chloro-6-methoxyphenoxy]butanoic acid

2-[2-[(E)-2-carboxyethenyl]-4-chloro-6-methoxyphenoxy]butanoic acid (PubChem CID 104666587) has the molecular formula C14H15ClO6 and a molecular weight of 314.72 g/mol. Its IUPAC name is 2-[2-[(E)-2-carboxyethenyl]-4-chloro-6-methoxyphenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-carboxyethenyl]-4-chloro-6-methoxyphenoxy]butanoic acid
PubChem CID104666587
Molecular FormulaC14H15ClO6
Molecular Weight314.72 g/mol
Exact Mass314.06
IUPAC Name2-[2-[(E)-2-carboxyethenyl]-4-chloro-6-methoxyphenoxy]butanoic acid
SMILESCCC(Oc1c(/C=C/C(=O)O)cc(Cl)cc1OC)C(=O)O
InChIInChI=1S/C14H15ClO6/c1-3-10(14(18)19)21-13-8(4-5-12(16)17)6-9(15)7-11(13)20-2/h4-7,10H,3H2,1-2H3,(H,16,17)(H,18,19)/b5-4+
InChIKeyMMZBYUISSRLBSW-SNAWJCMRSA-N
XLogP2.69
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 52.69
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

2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]butanoic acid
CID 113438827
3-[2-(carboxymethoxy)-5-chloro-3-methoxyphenyl]prop-2-enoic acid
CID 57363162
(E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 104666589
2-[2-[(E)-2-carboxyethenyl]-4,6-dichlorophenoxy]pentanoic acid
CID 83040523
(E)-3-[5-chloro-2-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 104666638
3-[4-(1-amino-1-oxobutan-2-yl)oxy-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 76977017
(E)-3-[5-chloro-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 104666577
2-[4-(2-carboxyethenyl)-2,6-difluorophenoxy]butanoic acid
CID 79888128
(E)-3-[5-chloro-3-methoxy-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 104666607
(E)-3-(2-chloro-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 175120401
(Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid
CID 83969113
2-[[6-(2-carboxyethenyl)-1,3-benzodioxol-5-yl]oxy]butanoic acid
CID 77055260

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-carboxyethenyl]-4-chloro-6-methoxyphenoxy]butanoic acid?
The IUPAC name of 2-[2-[(E)-2-carboxyethenyl]-4-chloro-6-methoxyphenoxy]butanoic acid (CID 104666587) is 2-[2-[(E)-2-carboxyethenyl]-4-chloro-6-methoxyphenoxy]butanoic acid.
What is the SMILES notation for 2-[2-[(E)-2-carboxyethenyl]-4-chloro-6-methoxyphenoxy]butanoic acid?
The canonical SMILES for 2-[2-[(E)-2-carboxyethenyl]-4-chloro-6-methoxyphenoxy]butanoic acid is CCC(Oc1c(/C=C/C(=O)O)cc(Cl)cc1OC)C(=O)O.
What is the InChIKey of 2-[2-[(E)-2-carboxyethenyl]-4-chloro-6-methoxyphenoxy]butanoic acid?
The InChIKey is MMZBYUISSRLBSW-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H15ClO6/c1-3-10(14(18)19)21-13-8(4-5-12(16)17)6-9(15)7-11(13)20-2/h4-7,10H,3H2,1-2H3,(H,16,17)(H,18,19)/b5-4+.
What are the key properties of 2-[2-[(E)-2-carboxyethenyl]-4-chloro-6-methoxyphenoxy]butanoic acid?
2-[2-[(E)-2-carboxyethenyl]-4-chloro-6-methoxyphenoxy]butanoic acid has a molecular weight of 314.72 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-carboxyethenyl]-4-chloro-6-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 104666587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).