2-[(E)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)ethenyl]-5-methylbenzaldehyde

C22H26O2 — CID 87415054

IUPAC2-[(E)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)ethenyl]-5-methylbenzaldehyde
SMILESCOc1c(/C=C/c2ccc(C)cc2C=O)cc(C)cc1C(C)(C)C
InChIInChI=1S/C22H26O2/c1-15-7-8-17(19(11-15)14-23)9-10-18-12-16(2)13-20(21(18)24-6)22(3,4)5/h7-14H,1-6H3/b10-9+
InChIKeyXSOJBCJQHNDCOB-MDZDMXLPSA-N
MW322.45 g/mol
LogP5.59
Rot. Bonds4

About 2-[(E)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)ethenyl]-5-methylbenzaldehyde

2-[(E)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)ethenyl]-5-methylbenzaldehyde (PubChem CID 87415054) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-[(E)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)ethenyl]-5-methylbenzaldehyde.

Molecular Properties

Compound Name2-[(E)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)ethenyl]-5-methylbenzaldehyde
PubChem CID87415054
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name2-[(E)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)ethenyl]-5-methylbenzaldehyde
SMILESCOc1c(/C=C/c2ccc(C)cc2C=O)cc(C)cc1C(C)(C)C
InChIInChI=1S/C22H26O2/c1-15-7-8-17(19(11-15)14-23)9-10-18-12-16(2)13-20(21(18)24-6)22(3,4)5/h7-14H,1-6H3/b10-9+
InChIKeyXSOJBCJQHNDCOB-MDZDMXLPSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)ethenyl]-5-methylbenzaldehyde?
The IUPAC name of 2-[(E)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)ethenyl]-5-methylbenzaldehyde (CID 87415054) is 2-[(E)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)ethenyl]-5-methylbenzaldehyde.
What is the SMILES notation for 2-[(E)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)ethenyl]-5-methylbenzaldehyde?
The canonical SMILES for 2-[(E)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)ethenyl]-5-methylbenzaldehyde is COc1c(/C=C/c2ccc(C)cc2C=O)cc(C)cc1C(C)(C)C.
What is the InChIKey of 2-[(E)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)ethenyl]-5-methylbenzaldehyde?
The InChIKey is XSOJBCJQHNDCOB-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H26O2/c1-15-7-8-17(19(11-15)14-23)9-10-18-12-16(2)13-20(21(18)24-6)22(3,4)5/h7-14H,1-6H3/b10-9+.
What are the key properties of 2-[(E)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)ethenyl]-5-methylbenzaldehyde?
2-[(E)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)ethenyl]-5-methylbenzaldehyde has a molecular weight of 322.45 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)ethenyl]-5-methylbenzaldehyde is sourced from PubChem (CID 87415054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).