(E)-3-[5-(2-hydroxy-5-prop-2-enylphenyl)-2-methoxyphenyl]prop-2-enal

C19H18O3 — CID 24796111

IUPAC(E)-3-[5-(2-hydroxy-5-prop-2-enylphenyl)-2-methoxyphenyl]prop-2-enal
SMILESC=CCc1ccc(O)c(-c2ccc(OC)c(/C=C/C=O)c2)c1
InChIInChI=1S/C19H18O3/c1-3-5-14-7-9-18(21)17(12-14)15-8-10-19(22-2)16(13-15)6-4-11-20/h3-4,6-13,21H,1,5H2,2H3/b6-4+
InChIKeyPDSJHKVGVLTIBI-GQCTYLIASA-N
MW294.35 g/mol
LogP4.01
Rot. Bonds6

About (E)-3-[5-(2-hydroxy-5-prop-2-enylphenyl)-2-methoxyphenyl]prop-2-enal

(E)-3-[5-(2-hydroxy-5-prop-2-enylphenyl)-2-methoxyphenyl]prop-2-enal (PubChem CID 24796111) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is (E)-3-[5-(2-hydroxy-5-prop-2-enylphenyl)-2-methoxyphenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[5-(2-hydroxy-5-prop-2-enylphenyl)-2-methoxyphenyl]prop-2-enal
PubChem CID24796111
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name(E)-3-[5-(2-hydroxy-5-prop-2-enylphenyl)-2-methoxyphenyl]prop-2-enal
SMILESC=CCc1ccc(O)c(-c2ccc(OC)c(/C=C/C=O)c2)c1
InChIInChI=1S/C19H18O3/c1-3-5-14-7-9-18(21)17(12-14)15-8-10-19(22-2)16(13-15)6-4-11-20/h3-4,6-13,21H,1,5H2,2H3/b6-4+
InChIKeyPDSJHKVGVLTIBI-GQCTYLIASA-N
XLogP4.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-hydroxy-5-prop-2-enylphenyl)-2-methoxyphenyl]prop-2-enal?
The IUPAC name of (E)-3-[5-(2-hydroxy-5-prop-2-enylphenyl)-2-methoxyphenyl]prop-2-enal (CID 24796111) is (E)-3-[5-(2-hydroxy-5-prop-2-enylphenyl)-2-methoxyphenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[5-(2-hydroxy-5-prop-2-enylphenyl)-2-methoxyphenyl]prop-2-enal?
The canonical SMILES for (E)-3-[5-(2-hydroxy-5-prop-2-enylphenyl)-2-methoxyphenyl]prop-2-enal is C=CCc1ccc(O)c(-c2ccc(OC)c(/C=C/C=O)c2)c1.
What is the InChIKey of (E)-3-[5-(2-hydroxy-5-prop-2-enylphenyl)-2-methoxyphenyl]prop-2-enal?
The InChIKey is PDSJHKVGVLTIBI-GQCTYLIASA-N. The full InChI is InChI=1S/C19H18O3/c1-3-5-14-7-9-18(21)17(12-14)15-8-10-19(22-2)16(13-15)6-4-11-20/h3-4,6-13,21H,1,5H2,2H3/b6-4+.
What are the key properties of (E)-3-[5-(2-hydroxy-5-prop-2-enylphenyl)-2-methoxyphenyl]prop-2-enal?
(E)-3-[5-(2-hydroxy-5-prop-2-enylphenyl)-2-methoxyphenyl]prop-2-enal has a molecular weight of 294.35 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-hydroxy-5-prop-2-enylphenyl)-2-methoxyphenyl]prop-2-enal is sourced from PubChem (CID 24796111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).