(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid

C14H15ClO4 — CID 29018211

IUPAC(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C/C(=O)O)ccc1OC/C=C/Cl
InChIInChI=1S/C14H15ClO4/c1-2-18-13-10-11(5-7-14(16)17)4-6-12(13)19-9-3-8-15/h3-8,10H,2,9H2,1H3,(H,16,17)/b7-5+,8-3+
InChIKeyZJFLYNOZNOAYSQ-FAFCXXFBSA-N
MW282.72 g/mol
LogP3.31
Rot. Bonds7

About (E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid

(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid (PubChem CID 29018211) has the molecular formula C14H15ClO4 and a molecular weight of 282.72 g/mol. Its IUPAC name is (E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid
PubChem CID29018211
Molecular FormulaC14H15ClO4
Molecular Weight282.72 g/mol
Exact Mass282.07
IUPAC Name(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C/C(=O)O)ccc1OC/C=C/Cl
InChIInChI=1S/C14H15ClO4/c1-2-18-13-10-11(5-7-14(16)17)4-6-12(13)19-9-3-8-15/h3-8,10H,2,9H2,1H3,(H,16,17)/b7-5+,8-3+
InChIKeyZJFLYNOZNOAYSQ-FAFCXXFBSA-N
XLogP3.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.72
LogP ≤ 53.31
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-[3-ethoxy-4-(ethoxymethoxy)phenyl]prop-2-enoic acid
CID 77066570
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 57361203
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599
(E)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 19617846
(E)-3-[4-(2-bromoprop-2-enoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 60872249
(Z)-3-(3-amino-4-ethoxyphenyl)prop-2-enoic acid
CID 82152615
3-[3-ethoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76905055
3-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4220929
3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4028497
3-[3-ethoxy-4-(8-trichlorosilyloctoxy)phenyl]prop-2-enoic acid
CID 67577148

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid (CID 29018211) is (E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid is CCOc1cc(/C=C/C(=O)O)ccc1OC/C=C/Cl.
What is the InChIKey of (E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid?
The InChIKey is ZJFLYNOZNOAYSQ-FAFCXXFBSA-N. The full InChI is InChI=1S/C14H15ClO4/c1-2-18-13-10-11(5-7-14(16)17)4-6-12(13)19-9-3-8-15/h3-8,10H,2,9H2,1H3,(H,16,17)/b7-5+,8-3+.
What are the key properties of (E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid has a molecular weight of 282.72 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-3-chloroprop-2-enoxy]-3-ethoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 29018211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).