(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid

C23H24O8 — CID 89033549

IUPAC(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1OCCCOc1cc(/C=C/C(=O)O)ccc1CO
InChIInChI=1S/C23H24O8/c1-29-19-8-4-17(6-10-23(27)28)14-21(19)31-12-2-11-30-20-13-16(5-9-22(25)26)3-7-18(20)15-24/h3-10,13-14,24H,2,11-12,15H2,1H3,(H,25,26)(H,27,28)/b9-5+,10-6+
InChIKeyPEKKVQGWIYLVAE-NXZHAISVSA-N
MW428.44 g/mol
LogP3.23
Rot. Bonds12

About (E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid

(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid (PubChem CID 89033549) has the molecular formula C23H24O8 and a molecular weight of 428.44 g/mol. Its IUPAC name is (E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid
PubChem CID89033549
Molecular FormulaC23H24O8
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid
SMILESCOc1ccc(/C=C/C(=O)O)cc1OCCCOc1cc(/C=C/C(=O)O)ccc1CO
InChIInChI=1S/C23H24O8/c1-29-19-8-4-17(6-10-23(27)28)14-21(19)31-12-2-11-30-20-13-16(5-9-22(25)26)3-7-18(20)15-24/h3-10,13-14,24H,2,11-12,15H2,1H3,(H,25,26)(H,27,28)/b9-5+,10-6+
InChIKeyPEKKVQGWIYLVAE-NXZHAISVSA-N
XLogP3.23
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
(E)-3-[3-(3-cyanopropoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 29018496
3-[4-methoxy-3-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 76890239
3-[3-[2-(3,5-dimethylphenoxy)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20991814
3-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984119
3-[3-(3-cyano-3-methylbutoxy)-4-methoxyphenyl]prop-2-enoic acid
CID 77062949
(E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 42311398
(E)-3-[4-methoxy-3-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]prop-2-enoic acid
CID 116616502
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
3-[4-methoxy-3-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22686274
(E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 42232065

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid (CID 89033549) is (E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid is COc1ccc(/C=C/C(=O)O)cc1OCCCOc1cc(/C=C/C(=O)O)ccc1CO.
What is the InChIKey of (E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is PEKKVQGWIYLVAE-NXZHAISVSA-N. The full InChI is InChI=1S/C23H24O8/c1-29-19-8-4-17(6-10-23(27)28)14-21(19)31-12-2-11-30-20-13-16(5-9-22(25)26)3-7-18(20)15-24/h3-10,13-14,24H,2,11-12,15H2,1H3,(H,25,26)(H,27,28)/b9-5+,10-6+.
What are the key properties of (E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid?
(E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid has a molecular weight of 428.44 g/mol, XLogP of 3.23, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3-[5-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]propoxy]-4-(hydroxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 89033549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).