(E)-3-[5-chloro-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methoxyphenyl]prop-2-enoic acid

C13H11Cl3O4 — CID 104666577

IUPAC(E)-3-[5-chloro-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(Cl)cc(/C=C/C(=O)O)c1OC/C(Cl)=C/Cl
InChIInChI=1S/C13H11Cl3O4/c1-19-11-5-9(15)4-8(2-3-12(17)18)13(11)20-7-10(16)6-14/h2-6H,7H2,1H3,(H,17,18)/b3-2+,10-6-
InChIKeyZOGAAXUIVIUICU-ZHPPZBFFSA-N
MW337.59 g/mol
LogP4.14
Rot. Bonds6

About (E)-3-[5-chloro-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methoxyphenyl]prop-2-enoic acid

(E)-3-[5-chloro-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 104666577) has the molecular formula C13H11Cl3O4 and a molecular weight of 337.59 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methoxyphenyl]prop-2-enoic acid
PubChem CID104666577
Molecular FormulaC13H11Cl3O4
Molecular Weight337.59 g/mol
Exact Mass335.97
IUPAC Name(E)-3-[5-chloro-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(Cl)cc(/C=C/C(=O)O)c1OC/C(Cl)=C/Cl
InChIInChI=1S/C13H11Cl3O4/c1-19-11-5-9(15)4-8(2-3-12(17)18)13(11)20-7-10(16)6-14/h2-6H,7H2,1H3,(H,17,18)/b3-2+,10-6-
InChIKeyZOGAAXUIVIUICU-ZHPPZBFFSA-N
XLogP4.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.59
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-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
N-[[5-chloro-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methoxyphenyl]methyl]cyclopropanamine
CID 104664949
(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
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 (E)-3-[5-chloro-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methoxyphenyl]prop-2-enoic acid (CID 104666577) is (E)-3-[5-chloro-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methoxyphenyl]prop-2-enoic acid is COc1cc(Cl)cc(/C=C/C(=O)O)c1OC/C(Cl)=C/Cl.
What is the InChIKey of (E)-3-[5-chloro-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is ZOGAAXUIVIUICU-ZHPPZBFFSA-N. The full InChI is InChI=1S/C13H11Cl3O4/c1-19-11-5-9(15)4-8(2-3-12(17)18)13(11)20-7-10(16)6-14/h2-6H,7H2,1H3,(H,17,18)/b3-2+,10-6-.
What are the key properties of (E)-3-[5-chloro-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methoxyphenyl]prop-2-enoic acid?
(E)-3-[5-chloro-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 337.59 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 104666577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).