(E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid

C13H15ClO5 — CID 104666589

IUPAC(E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
SMILESCOCCOc1c(/C=C/C(=O)O)cc(Cl)cc1OC
InChIInChI=1S/C13H15ClO5/c1-17-5-6-19-13-9(3-4-12(15)16)7-10(14)8-11(13)18-2/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)/b4-3+
InChIKeyBTNIGYYZYLYPQM-ONEGZZNKSA-N
MW286.71 g/mol
LogP2.47
Rot. Bonds7

About (E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid

(E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid (PubChem CID 104666589) has the molecular formula C13H15ClO5 and a molecular weight of 286.71 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
PubChem CID104666589
Molecular FormulaC13H15ClO5
Molecular Weight286.71 g/mol
Exact Mass286.06
IUPAC Name(E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
SMILESCOCCOc1c(/C=C/C(=O)O)cc(Cl)cc1OC
InChIInChI=1S/C13H15ClO5/c1-17-5-6-19-13-9(3-4-12(15)16)7-10(14)8-11(13)18-2/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)/b4-3+
InChIKeyBTNIGYYZYLYPQM-ONEGZZNKSA-N
XLogP2.47
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(carboxymethoxy)-5-chloro-3-methoxyphenyl]prop-2-enoic acid
CID 57363162
(E)-3-[5-chloro-2-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 104666638
(E)-3-[5-chloro-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 104666577
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-(5-bromo-3-methoxy-2-pentoxyphenyl)prop-2-enoic acid
CID 20991680
(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
5-chloro-3-methoxy-2-(2-phenoxyethoxy)benzaldehyde
CID 104665438
3-[3-bromo-5-chloro-2-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 22684747
3-[3-bromo-5-chloro-2-(2-phenoxyethoxy)phenyl]prop-2-enoic acid
CID 20990863

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid (CID 104666589) is (E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid is COCCOc1c(/C=C/C(=O)O)cc(Cl)cc1OC.
What is the InChIKey of (E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid?
The InChIKey is BTNIGYYZYLYPQM-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H15ClO5/c1-17-5-6-19-13-9(3-4-12(15)16)7-10(14)8-11(13)18-2/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)/b4-3+.
What are the key properties of (E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid?
(E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid has a molecular weight of 286.71 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 104666589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).