4-[(E)-2-ethyl-5-(4-phenylphenoxy)pent-2-enyl]-2-methylbenzaldehyde

C27H28O2 — CID 171634180

IUPAC4-[(E)-2-ethyl-5-(4-phenylphenoxy)pent-2-enyl]-2-methylbenzaldehyde
SMILESCC/C(=C\CCOc1ccc(-c2ccccc2)cc1)Cc1ccc(C=O)c(C)c1
InChIInChI=1S/C27H28O2/c1-3-22(19-23-11-12-26(20-28)21(2)18-23)8-7-17-29-27-15-13-25(14-16-27)24-9-5-4-6-10-24/h4-6,8-16,18,20H,3,7,17,19H2,1-2H3/b22-8+
InChIKeyNYGYCRUZSXMEEI-GZIVZEMBSA-N
MW384.52 g/mol
LogP6.82
Rot. Bonds9

About 4-[(E)-2-ethyl-5-(4-phenylphenoxy)pent-2-enyl]-2-methylbenzaldehyde

4-[(E)-2-ethyl-5-(4-phenylphenoxy)pent-2-enyl]-2-methylbenzaldehyde (PubChem CID 171634180) has the molecular formula C27H28O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 4-[(E)-2-ethyl-5-(4-phenylphenoxy)pent-2-enyl]-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-[(E)-2-ethyl-5-(4-phenylphenoxy)pent-2-enyl]-2-methylbenzaldehyde
PubChem CID171634180
Molecular FormulaC27H28O2
Molecular Weight384.52 g/mol
Exact Mass384.21
IUPAC Name4-[(E)-2-ethyl-5-(4-phenylphenoxy)pent-2-enyl]-2-methylbenzaldehyde
SMILESCC/C(=C\CCOc1ccc(-c2ccccc2)cc1)Cc1ccc(C=O)c(C)c1
InChIInChI=1S/C27H28O2/c1-3-22(19-23-11-12-26(20-28)21(2)18-23)8-7-17-29-27-15-13-25(14-16-27)24-9-5-4-6-10-24/h4-6,8-16,18,20H,3,7,17,19H2,1-2H3/b22-8+
InChIKeyNYGYCRUZSXMEEI-GZIVZEMBSA-N
XLogP6.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-ethyl-5-(4-phenylphenoxy)pent-2-enyl]-2-methylbenzaldehyde?
The IUPAC name of 4-[(E)-2-ethyl-5-(4-phenylphenoxy)pent-2-enyl]-2-methylbenzaldehyde (CID 171634180) is 4-[(E)-2-ethyl-5-(4-phenylphenoxy)pent-2-enyl]-2-methylbenzaldehyde.
What is the SMILES notation for 4-[(E)-2-ethyl-5-(4-phenylphenoxy)pent-2-enyl]-2-methylbenzaldehyde?
The canonical SMILES for 4-[(E)-2-ethyl-5-(4-phenylphenoxy)pent-2-enyl]-2-methylbenzaldehyde is CC/C(=C\CCOc1ccc(-c2ccccc2)cc1)Cc1ccc(C=O)c(C)c1.
What is the InChIKey of 4-[(E)-2-ethyl-5-(4-phenylphenoxy)pent-2-enyl]-2-methylbenzaldehyde?
The InChIKey is NYGYCRUZSXMEEI-GZIVZEMBSA-N. The full InChI is InChI=1S/C27H28O2/c1-3-22(19-23-11-12-26(20-28)21(2)18-23)8-7-17-29-27-15-13-25(14-16-27)24-9-5-4-6-10-24/h4-6,8-16,18,20H,3,7,17,19H2,1-2H3/b22-8+.
What are the key properties of 4-[(E)-2-ethyl-5-(4-phenylphenoxy)pent-2-enyl]-2-methylbenzaldehyde?
4-[(E)-2-ethyl-5-(4-phenylphenoxy)pent-2-enyl]-2-methylbenzaldehyde has a molecular weight of 384.52 g/mol, XLogP of 6.82, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-ethyl-5-(4-phenylphenoxy)pent-2-enyl]-2-methylbenzaldehyde is sourced from PubChem (CID 171634180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).