(E)-3-(5-methoxy-2-phenylmethoxyphenyl)prop-2-enal

C17H16O3 — CID 11651893

IUPAC(E)-3-(5-methoxy-2-phenylmethoxyphenyl)prop-2-enal
SMILESCOc1ccc(OCc2ccccc2)c(/C=C/C=O)c1
InChIInChI=1S/C17H16O3/c1-19-16-9-10-17(15(12-16)8-5-11-18)20-13-14-6-3-2-4-7-14/h2-12H,13H2,1H3/b8-5+
InChIKeyGAHXOMKWSBLSAE-VMPITWQZSA-N
MW268.31 g/mol
LogP3.49
Rot. Bonds6

About (E)-3-(5-methoxy-2-phenylmethoxyphenyl)prop-2-enal

(E)-3-(5-methoxy-2-phenylmethoxyphenyl)prop-2-enal (PubChem CID 11651893) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is (E)-3-(5-methoxy-2-phenylmethoxyphenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(5-methoxy-2-phenylmethoxyphenyl)prop-2-enal
PubChem CID11651893
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name(E)-3-(5-methoxy-2-phenylmethoxyphenyl)prop-2-enal
SMILESCOc1ccc(OCc2ccccc2)c(/C=C/C=O)c1
InChIInChI=1S/C17H16O3/c1-19-16-9-10-17(15(12-16)8-5-11-18)20-13-14-6-3-2-4-7-14/h2-12H,13H2,1H3/b8-5+
InChIKeyGAHXOMKWSBLSAE-VMPITWQZSA-N
XLogP3.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-methoxy-2-phenylmethoxyphenyl)prop-2-enal?
The IUPAC name of (E)-3-(5-methoxy-2-phenylmethoxyphenyl)prop-2-enal (CID 11651893) is (E)-3-(5-methoxy-2-phenylmethoxyphenyl)prop-2-enal.
What is the SMILES notation for (E)-3-(5-methoxy-2-phenylmethoxyphenyl)prop-2-enal?
The canonical SMILES for (E)-3-(5-methoxy-2-phenylmethoxyphenyl)prop-2-enal is COc1ccc(OCc2ccccc2)c(/C=C/C=O)c1.
What is the InChIKey of (E)-3-(5-methoxy-2-phenylmethoxyphenyl)prop-2-enal?
The InChIKey is GAHXOMKWSBLSAE-VMPITWQZSA-N. The full InChI is InChI=1S/C17H16O3/c1-19-16-9-10-17(15(12-16)8-5-11-18)20-13-14-6-3-2-4-7-14/h2-12H,13H2,1H3/b8-5+.
What are the key properties of (E)-3-(5-methoxy-2-phenylmethoxyphenyl)prop-2-enal?
(E)-3-(5-methoxy-2-phenylmethoxyphenyl)prop-2-enal has a molecular weight of 268.31 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methoxy-2-phenylmethoxyphenyl)prop-2-enal is sourced from PubChem (CID 11651893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).