(2,5-dimethylphenyl)-[4-(4-prop-2-enoxybutyl)phenyl]methanone

C22H26O2 — CID 139366236

IUPAC(2,5-dimethylphenyl)-[4-(4-prop-2-enoxybutyl)phenyl]methanone
SMILESC=CCOCCCCc1ccc(C(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C22H26O2/c1-4-14-24-15-6-5-7-19-10-12-20(13-11-19)22(23)21-16-17(2)8-9-18(21)3/h4,8-13,16H,1,5-7,14-15H2,2-3H3
InChIKeyFFHRQEDBCBMNIG-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.06
Rot. Bonds9

About (2,5-dimethylphenyl)-[4-(4-prop-2-enoxybutyl)phenyl]methanone

(2,5-dimethylphenyl)-[4-(4-prop-2-enoxybutyl)phenyl]methanone (PubChem CID 139366236) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-[4-(4-prop-2-enoxybutyl)phenyl]methanone.

Molecular Properties

Compound Name(2,5-dimethylphenyl)-[4-(4-prop-2-enoxybutyl)phenyl]methanone
PubChem CID139366236
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name(2,5-dimethylphenyl)-[4-(4-prop-2-enoxybutyl)phenyl]methanone
SMILESC=CCOCCCCc1ccc(C(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C22H26O2/c1-4-14-24-15-6-5-7-19-10-12-20(13-11-19)22(23)21-16-17(2)8-9-18(21)3/h4,8-13,16H,1,5-7,14-15H2,2-3H3
InChIKeyFFHRQEDBCBMNIG-UHFFFAOYSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (2,5-dimethylphenyl)-[4-(4-prop-2-enoxybutyl)phenyl]methanone?
The IUPAC name of (2,5-dimethylphenyl)-[4-(4-prop-2-enoxybutyl)phenyl]methanone (CID 139366236) is (2,5-dimethylphenyl)-[4-(4-prop-2-enoxybutyl)phenyl]methanone.
What is the SMILES notation for (2,5-dimethylphenyl)-[4-(4-prop-2-enoxybutyl)phenyl]methanone?
The canonical SMILES for (2,5-dimethylphenyl)-[4-(4-prop-2-enoxybutyl)phenyl]methanone is C=CCOCCCCc1ccc(C(=O)c2cc(C)ccc2C)cc1.
What is the InChIKey of (2,5-dimethylphenyl)-[4-(4-prop-2-enoxybutyl)phenyl]methanone?
The InChIKey is FFHRQEDBCBMNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2/c1-4-14-24-15-6-5-7-19-10-12-20(13-11-19)22(23)21-16-17(2)8-9-18(21)3/h4,8-13,16H,1,5-7,14-15H2,2-3H3.
What are the key properties of (2,5-dimethylphenyl)-[4-(4-prop-2-enoxybutyl)phenyl]methanone?
(2,5-dimethylphenyl)-[4-(4-prop-2-enoxybutyl)phenyl]methanone has a molecular weight of 322.45 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)-[4-(4-prop-2-enoxybutyl)phenyl]methanone is sourced from PubChem (CID 139366236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).