(2Z)-2-(5-methoxy-2-oxo-3-phenyl-1-benzofuran-6-ylidene)-2-(4-propoxyphenyl)acetaldehyde

C26H22O5 — CID 154987071

IUPAC(2Z)-2-(5-methoxy-2-oxo-3-phenyl-1-benzofuran-6-ylidene)-2-(4-propoxyphenyl)acetaldehyde
SMILESCCCOc1ccc(/C(C=O)=c2\cc3c(cc2OC)=C(c2ccccc2)C(=O)O3)cc1
InChIInChI=1S/C26H22O5/c1-3-13-30-19-11-9-17(10-12-19)22(16-27)20-14-24-21(15-23(20)29-2)25(26(28)31-24)18-7-5-4-6-8-18/h4-12,14-16H,3,13H2,1-2H3/b22-20+
InChIKeyXUNRKDIQLJAZMS-LSDHQDQOSA-N
MW414.46 g/mol
LogP3.00
Rot. Bonds7

About (2Z)-2-(5-methoxy-2-oxo-3-phenyl-1-benzofuran-6-ylidene)-2-(4-propoxyphenyl)acetaldehyde

(2Z)-2-(5-methoxy-2-oxo-3-phenyl-1-benzofuran-6-ylidene)-2-(4-propoxyphenyl)acetaldehyde (PubChem CID 154987071) has the molecular formula C26H22O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is (2Z)-2-(5-methoxy-2-oxo-3-phenyl-1-benzofuran-6-ylidene)-2-(4-propoxyphenyl)acetaldehyde.

Molecular Properties

Compound Name(2Z)-2-(5-methoxy-2-oxo-3-phenyl-1-benzofuran-6-ylidene)-2-(4-propoxyphenyl)acetaldehyde
PubChem CID154987071
Molecular FormulaC26H22O5
Molecular Weight414.46 g/mol
Exact Mass414.15
IUPAC Name(2Z)-2-(5-methoxy-2-oxo-3-phenyl-1-benzofuran-6-ylidene)-2-(4-propoxyphenyl)acetaldehyde
SMILESCCCOc1ccc(/C(C=O)=c2\cc3c(cc2OC)=C(c2ccccc2)C(=O)O3)cc1
InChIInChI=1S/C26H22O5/c1-3-13-30-19-11-9-17(10-12-19)22(16-27)20-14-24-21(15-23(20)29-2)25(26(28)31-24)18-7-5-4-6-8-18/h4-12,14-16H,3,13H2,1-2H3/b22-20+
InChIKeyXUNRKDIQLJAZMS-LSDHQDQOSA-N
XLogP3.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(5-methoxy-2-oxo-3-phenyl-1-benzofuran-6-ylidene)-2-(4-propoxyphenyl)acetaldehyde?
The IUPAC name of (2Z)-2-(5-methoxy-2-oxo-3-phenyl-1-benzofuran-6-ylidene)-2-(4-propoxyphenyl)acetaldehyde (CID 154987071) is (2Z)-2-(5-methoxy-2-oxo-3-phenyl-1-benzofuran-6-ylidene)-2-(4-propoxyphenyl)acetaldehyde.
What is the SMILES notation for (2Z)-2-(5-methoxy-2-oxo-3-phenyl-1-benzofuran-6-ylidene)-2-(4-propoxyphenyl)acetaldehyde?
The canonical SMILES for (2Z)-2-(5-methoxy-2-oxo-3-phenyl-1-benzofuran-6-ylidene)-2-(4-propoxyphenyl)acetaldehyde is CCCOc1ccc(/C(C=O)=c2\cc3c(cc2OC)=C(c2ccccc2)C(=O)O3)cc1.
What is the InChIKey of (2Z)-2-(5-methoxy-2-oxo-3-phenyl-1-benzofuran-6-ylidene)-2-(4-propoxyphenyl)acetaldehyde?
The InChIKey is XUNRKDIQLJAZMS-LSDHQDQOSA-N. The full InChI is InChI=1S/C26H22O5/c1-3-13-30-19-11-9-17(10-12-19)22(16-27)20-14-24-21(15-23(20)29-2)25(26(28)31-24)18-7-5-4-6-8-18/h4-12,14-16H,3,13H2,1-2H3/b22-20+.
What are the key properties of (2Z)-2-(5-methoxy-2-oxo-3-phenyl-1-benzofuran-6-ylidene)-2-(4-propoxyphenyl)acetaldehyde?
(2Z)-2-(5-methoxy-2-oxo-3-phenyl-1-benzofuran-6-ylidene)-2-(4-propoxyphenyl)acetaldehyde has a molecular weight of 414.46 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(5-methoxy-2-oxo-3-phenyl-1-benzofuran-6-ylidene)-2-(4-propoxyphenyl)acetaldehyde is sourced from PubChem (CID 154987071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).