2-[2-[(E)-2-carboxyethenyl]-4,6-dichlorophenoxy]pentanoic acid

C14H14Cl2O5 — CID 83040523

IUPAC2-[2-[(E)-2-carboxyethenyl]-4,6-dichlorophenoxy]pentanoic acid
SMILESCCCC(Oc1c(Cl)cc(Cl)cc1/C=C/C(=O)O)C(=O)O
InChIInChI=1S/C14H14Cl2O5/c1-2-3-11(14(19)20)21-13-8(4-5-12(17)18)6-9(15)7-10(13)16/h4-7,11H,2-3H2,1H3,(H,17,18)(H,19,20)/b5-4+
InChIKeyGFWVLVVIRMPLRD-SNAWJCMRSA-N
MW333.17 g/mol
LogP3.72
Rot. Bonds7

About 2-[2-[(E)-2-carboxyethenyl]-4,6-dichlorophenoxy]pentanoic acid

2-[2-[(E)-2-carboxyethenyl]-4,6-dichlorophenoxy]pentanoic acid (PubChem CID 83040523) has the molecular formula C14H14Cl2O5 and a molecular weight of 333.17 g/mol. Its IUPAC name is 2-[2-[(E)-2-carboxyethenyl]-4,6-dichlorophenoxy]pentanoic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-carboxyethenyl]-4,6-dichlorophenoxy]pentanoic acid
PubChem CID83040523
Molecular FormulaC14H14Cl2O5
Molecular Weight333.17 g/mol
Exact Mass332.02
IUPAC Name2-[2-[(E)-2-carboxyethenyl]-4,6-dichlorophenoxy]pentanoic acid
SMILESCCCC(Oc1c(Cl)cc(Cl)cc1/C=C/C(=O)O)C(=O)O
InChIInChI=1S/C14H14Cl2O5/c1-2-3-11(14(19)20)21-13-8(4-5-12(17)18)6-9(15)7-10(13)16/h4-7,11H,2-3H2,1H3,(H,17,18)(H,19,20)/b5-4+
InChIKeyGFWVLVVIRMPLRD-SNAWJCMRSA-N
XLogP3.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(E)-2-carboxyethenyl]-4-chloro-6-methoxyphenoxy]butanoic acid
CID 104666587
2-[2,4-dichloro-6-(ethylaminomethyl)phenoxy]pentanoic acid
CID 83037579
(E)-3-[3,5-dichloro-2-[2-oxo-2-(propylamino)ethoxy]phenyl]prop-2-enoic acid
CID 43516454
3-(2-but-2-ynoxy-3,5-dichlorophenyl)prop-2-enoic acid
CID 76939175
2-[2-[(E)-2-carboxyethenyl]-5-methoxyphenoxy]pentanoic acid
CID 83038950
(Z)-3-(5-chloro-2-ethoxy-3-methylphenyl)prop-2-enoic acid
CID 83969113
(E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid
CID 22686234
2-(2-chloro-4,6-dimethylphenoxy)hexanoic acid
CID 54793121
(E)-3-[3,5-dichloro-2-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enoic acid
CID 170872333
(E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid
CID 900851
(E)-3-(2-butan-2-yloxy-3-chlorophenyl)prop-2-enoic acid
CID 112614322
3-[4-(1-amino-1-oxobutan-2-yl)oxy-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 76977017

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-carboxyethenyl]-4,6-dichlorophenoxy]pentanoic acid?
The IUPAC name of 2-[2-[(E)-2-carboxyethenyl]-4,6-dichlorophenoxy]pentanoic acid (CID 83040523) is 2-[2-[(E)-2-carboxyethenyl]-4,6-dichlorophenoxy]pentanoic acid.
What is the SMILES notation for 2-[2-[(E)-2-carboxyethenyl]-4,6-dichlorophenoxy]pentanoic acid?
The canonical SMILES for 2-[2-[(E)-2-carboxyethenyl]-4,6-dichlorophenoxy]pentanoic acid is CCCC(Oc1c(Cl)cc(Cl)cc1/C=C/C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[(E)-2-carboxyethenyl]-4,6-dichlorophenoxy]pentanoic acid?
The InChIKey is GFWVLVVIRMPLRD-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H14Cl2O5/c1-2-3-11(14(19)20)21-13-8(4-5-12(17)18)6-9(15)7-10(13)16/h4-7,11H,2-3H2,1H3,(H,17,18)(H,19,20)/b5-4+.
What are the key properties of 2-[2-[(E)-2-carboxyethenyl]-4,6-dichlorophenoxy]pentanoic acid?
2-[2-[(E)-2-carboxyethenyl]-4,6-dichlorophenoxy]pentanoic acid has a molecular weight of 333.17 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-carboxyethenyl]-4,6-dichlorophenoxy]pentanoic acid is sourced from PubChem (CID 83040523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).