(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trien-1-one

C23H24O2 — CID 142144913

IUPAC(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trien-1-one
SMILESCCO/C(=C/C=C/C=C/C(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C23H24O2/c1-4-25-23(21-16-12-19(3)13-17-21)9-7-5-6-8-22(24)20-14-10-18(2)11-15-20/h5-17H,4H2,1-3H3/b7-5+,8-6+,23-9+
InChIKeyOBSNYZGGIGHGCD-BAIOTMDTSA-N
MW332.44 g/mol
LogP5.68
Rot. Bonds7

About (2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trien-1-one

(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trien-1-one (PubChem CID 142144913) has the molecular formula C23H24O2 and a molecular weight of 332.44 g/mol. Its IUPAC name is (2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trien-1-one
PubChem CID142144913
Molecular FormulaC23H24O2
Molecular Weight332.44 g/mol
Exact Mass332.18
IUPAC Name(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trien-1-one
SMILESCCO/C(=C/C=C/C=C/C(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C23H24O2/c1-4-25-23(21-16-12-19(3)13-17-21)9-7-5-6-8-22(24)20-14-10-18(2)11-15-20/h5-17H,4H2,1-3H3/b7-5+,8-6+,23-9+
InChIKeyOBSNYZGGIGHGCD-BAIOTMDTSA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.44
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trien-1-one?
The IUPAC name of (2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trien-1-one (CID 142144913) is (2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trien-1-one.
What is the SMILES notation for (2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trien-1-one?
The canonical SMILES for (2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trien-1-one is CCO/C(=C/C=C/C=C/C(=O)c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of (2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trien-1-one?
The InChIKey is OBSNYZGGIGHGCD-BAIOTMDTSA-N. The full InChI is InChI=1S/C23H24O2/c1-4-25-23(21-16-12-19(3)13-17-21)9-7-5-6-8-22(24)20-14-10-18(2)11-15-20/h5-17H,4H2,1-3H3/b7-5+,8-6+,23-9+.
What are the key properties of (2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trien-1-one?
(2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trien-1-one has a molecular weight of 332.44 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-ethoxy-1,7-bis(4-methylphenyl)hepta-2,4,6-trien-1-one is sourced from PubChem (CID 142144913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).