(E)-2-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)-3-oxoprop-1-enoxy]prop-2-enal

C20H18O3 — CID 102251676

IUPAC(E)-2-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)-3-oxoprop-1-enoxy]prop-2-enal
SMILESCc1ccc(/C(C=O)=C\O/C=C(/C=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H18O3/c1-15-3-7-17(8-4-15)19(11-21)13-23-14-20(12-22)18-9-5-16(2)6-10-18/h3-14H,1-2H3/b19-13-,20-14-
InChIKeyIHIKJNBKFAGPIX-AXPXABNXSA-N
MW306.36 g/mol
LogP4.10
Rot. Bonds6

About (E)-2-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)-3-oxoprop-1-enoxy]prop-2-enal

(E)-2-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)-3-oxoprop-1-enoxy]prop-2-enal (PubChem CID 102251676) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is (E)-2-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)-3-oxoprop-1-enoxy]prop-2-enal.

Molecular Properties

Compound Name(E)-2-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)-3-oxoprop-1-enoxy]prop-2-enal
PubChem CID102251676
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name(E)-2-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)-3-oxoprop-1-enoxy]prop-2-enal
SMILESCc1ccc(/C(C=O)=C\O/C=C(/C=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H18O3/c1-15-3-7-17(8-4-15)19(11-21)13-23-14-20(12-22)18-9-5-16(2)6-10-18/h3-14H,1-2H3/b19-13-,20-14-
InChIKeyIHIKJNBKFAGPIX-AXPXABNXSA-N
XLogP4.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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)-2-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)-3-oxoprop-1-enoxy]prop-2-enal?
The IUPAC name of (E)-2-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)-3-oxoprop-1-enoxy]prop-2-enal (CID 102251676) is (E)-2-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)-3-oxoprop-1-enoxy]prop-2-enal.
What is the SMILES notation for (E)-2-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)-3-oxoprop-1-enoxy]prop-2-enal?
The canonical SMILES for (E)-2-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)-3-oxoprop-1-enoxy]prop-2-enal is Cc1ccc(/C(C=O)=C\O/C=C(/C=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (E)-2-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)-3-oxoprop-1-enoxy]prop-2-enal?
The InChIKey is IHIKJNBKFAGPIX-AXPXABNXSA-N. The full InChI is InChI=1S/C20H18O3/c1-15-3-7-17(8-4-15)19(11-21)13-23-14-20(12-22)18-9-5-16(2)6-10-18/h3-14H,1-2H3/b19-13-,20-14-.
What are the key properties of (E)-2-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)-3-oxoprop-1-enoxy]prop-2-enal?
(E)-2-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)-3-oxoprop-1-enoxy]prop-2-enal has a molecular weight of 306.36 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)-3-oxoprop-1-enoxy]prop-2-enal is sourced from PubChem (CID 102251676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).