(1E,6E)-1,7-bis(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione

C29H26O5 — CID 11091687

IUPAC(1E,6E)-1,7-bis(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(C=C(C(=O)/C=C/c2ccc(OC)cc2)C(=O)/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H26O5/c1-32-24-12-4-21(5-13-24)10-18-28(30)27(20-23-8-16-26(34-3)17-9-23)29(31)19-11-22-6-14-25(33-2)15-7-22/h4-20H,1-3H3/b18-10+,19-11+
InChIKeyWXCJULJGACPZLY-XOBNHNQQSA-N
MW454.52 g/mol
LogP5.66
Rot. Bonds10

About (1E,6E)-1,7-bis(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione

(1E,6E)-1,7-bis(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione (PubChem CID 11091687) has the molecular formula C29H26O5 and a molecular weight of 454.52 g/mol. Its IUPAC name is (1E,6E)-1,7-bis(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-1,7-bis(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione
PubChem CID11091687
Molecular FormulaC29H26O5
Molecular Weight454.52 g/mol
Exact Mass454.18
IUPAC Name(1E,6E)-1,7-bis(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione
SMILESCOc1ccc(C=C(C(=O)/C=C/c2ccc(OC)cc2)C(=O)/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H26O5/c1-32-24-12-4-21(5-13-24)10-18-28(30)27(20-23-8-16-26(34-3)17-9-23)29(31)19-11-22-6-14-25(33-2)15-7-22/h4-20H,1-3H3/b18-10+,19-11+
InChIKeyWXCJULJGACPZLY-XOBNHNQQSA-N
XLogP5.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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7-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]-3-methylsulfonylhept-6-ene-2,5-dione
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Frequently Asked Questions

What is the IUPAC name of (1E,6E)-1,7-bis(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-1,7-bis(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione (CID 11091687) is (1E,6E)-1,7-bis(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-1,7-bis(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-1,7-bis(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione is COc1ccc(C=C(C(=O)/C=C/c2ccc(OC)cc2)C(=O)/C=C/c2ccc(OC)cc2)cc1.
What is the InChIKey of (1E,6E)-1,7-bis(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione?
The InChIKey is WXCJULJGACPZLY-XOBNHNQQSA-N. The full InChI is InChI=1S/C29H26O5/c1-32-24-12-4-21(5-13-24)10-18-28(30)27(20-23-8-16-26(34-3)17-9-23)29(31)19-11-22-6-14-25(33-2)15-7-22/h4-20H,1-3H3/b18-10+,19-11+.
What are the key properties of (1E,6E)-1,7-bis(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione?
(1E,6E)-1,7-bis(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione has a molecular weight of 454.52 g/mol, XLogP of 5.66, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-1,7-bis(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 11091687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).