4-[[4-[(E)-2-carboxyethenyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid

C19H17ClO6 — CID 19618021

IUPAC4-[[4-[(E)-2-carboxyethenyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C/C(=O)O)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H17ClO6/c1-2-25-16-10-13(5-8-17(21)22)9-15(20)18(16)26-11-12-3-6-14(7-4-12)19(23)24/h3-10H,2,11H2,1H3,(H,21,22)(H,23,24)/b8-5+
InChIKeyWDJUKEJJPLXYEG-VMPITWQZSA-N
MW376.79 g/mol
LogP4.11
Rot. Bonds8

About 4-[[4-[(E)-2-carboxyethenyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid

4-[[4-[(E)-2-carboxyethenyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid (PubChem CID 19618021) has the molecular formula C19H17ClO6 and a molecular weight of 376.79 g/mol. Its IUPAC name is 4-[[4-[(E)-2-carboxyethenyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-2-carboxyethenyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
PubChem CID19618021
Molecular FormulaC19H17ClO6
Molecular Weight376.79 g/mol
Exact Mass376.07
IUPAC Name4-[[4-[(E)-2-carboxyethenyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C/C(=O)O)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H17ClO6/c1-2-25-16-10-13(5-8-17(21)22)9-15(20)18(16)26-11-12-3-6-14(7-4-12)19(23)24/h3-10H,2,11H2,1H3,(H,21,22)(H,23,24)/b8-5+
InChIKeyWDJUKEJJPLXYEG-VMPITWQZSA-N
XLogP4.11
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.79
LogP ≤ 54.11
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

3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 20984005
3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 171146613
3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22687639
3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 20990656
(E)-3-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6283710
4-[[2-chloro-6-ethoxy-4-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126220395
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 20984441
4-[[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126261434
(E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid
CID 900851
3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4687135
3-[3-chloro-4-[2-(2,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 22686730

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-2-carboxyethenyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(E)-2-carboxyethenyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid (CID 19618021) is 4-[[4-[(E)-2-carboxyethenyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-2-carboxyethenyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-2-carboxyethenyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid is CCOc1cc(/C=C/C(=O)O)cc(Cl)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[(E)-2-carboxyethenyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid?
The InChIKey is WDJUKEJJPLXYEG-VMPITWQZSA-N. The full InChI is InChI=1S/C19H17ClO6/c1-2-25-16-10-13(5-8-17(21)22)9-15(20)18(16)26-11-12-3-6-14(7-4-12)19(23)24/h3-10H,2,11H2,1H3,(H,21,22)(H,23,24)/b8-5+.
What are the key properties of 4-[[4-[(E)-2-carboxyethenyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid?
4-[[4-[(E)-2-carboxyethenyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid has a molecular weight of 376.79 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-2-carboxyethenyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 19618021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).