(4-tert-butyl-2-methylphenyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate

C22H26O3 — CID 7669445

IUPAC(4-tert-butyl-2-methylphenyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate
SMILESCOc1ccc(C)cc1/C=C/C(=O)Oc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C22H26O3/c1-15-7-10-20(24-6)17(13-15)8-12-21(23)25-19-11-9-18(14-16(19)2)22(3,4)5/h7-14H,1-6H3/b12-8+
InChIKeyLBKUGYDIOXQSNI-XYOKQWHBSA-N
MW338.45 g/mol
LogP5.23
Rot. Bonds4

About (4-tert-butyl-2-methylphenyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate

(4-tert-butyl-2-methylphenyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate (PubChem CID 7669445) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is (4-tert-butyl-2-methylphenyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-tert-butyl-2-methylphenyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate
PubChem CID7669445
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name(4-tert-butyl-2-methylphenyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate
SMILESCOc1ccc(C)cc1/C=C/C(=O)Oc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C22H26O3/c1-15-7-10-20(24-6)17(13-15)8-12-21(23)25-19-11-9-18(14-16(19)2)22(3,4)5/h7-14H,1-6H3/b12-8+
InChIKeyLBKUGYDIOXQSNI-XYOKQWHBSA-N
XLogP5.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2-methylphenyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate?
The IUPAC name of (4-tert-butyl-2-methylphenyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate (CID 7669445) is (4-tert-butyl-2-methylphenyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate.
What is the SMILES notation for (4-tert-butyl-2-methylphenyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate?
The canonical SMILES for (4-tert-butyl-2-methylphenyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate is COc1ccc(C)cc1/C=C/C(=O)Oc1ccc(C(C)(C)C)cc1C.
What is the InChIKey of (4-tert-butyl-2-methylphenyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate?
The InChIKey is LBKUGYDIOXQSNI-XYOKQWHBSA-N. The full InChI is InChI=1S/C22H26O3/c1-15-7-10-20(24-6)17(13-15)8-12-21(23)25-19-11-9-18(14-16(19)2)22(3,4)5/h7-14H,1-6H3/b12-8+.
What are the key properties of (4-tert-butyl-2-methylphenyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate?
(4-tert-butyl-2-methylphenyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate has a molecular weight of 338.45 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2-methylphenyl) (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7669445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).