[4-(2,4-dimethylphenyl)-3-(2-methoxyethoxy)phenyl]methanol;2-methylprop-2-enal

C22H28O4 — CID 145122895

IUPAC[4-(2,4-dimethylphenyl)-3-(2-methoxyethoxy)phenyl]methanol;2-methylprop-2-enal
SMILESC=C(C)C=O.COCCOc1cc(CO)ccc1-c1ccc(C)cc1C
InChIInChI=1S/C18H22O3.C4H6O/c1-13-4-6-16(14(2)10-13)17-7-5-15(12-19)11-18(17)21-9-8-20-3;1-4(2)3-5/h4-7,10-11,19H,8-9,12H2,1-3H3;3H,1H2,2H3
InChIKeyCNWLDKLQDSAIFQ-UHFFFAOYSA-N
MW356.46 g/mol
LogP4.25
Rot. Bonds7

About [4-(2,4-dimethylphenyl)-3-(2-methoxyethoxy)phenyl]methanol;2-methylprop-2-enal

[4-(2,4-dimethylphenyl)-3-(2-methoxyethoxy)phenyl]methanol;2-methylprop-2-enal (PubChem CID 145122895) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is [4-(2,4-dimethylphenyl)-3-(2-methoxyethoxy)phenyl]methanol;2-methylprop-2-enal.

Molecular Properties

Compound Name[4-(2,4-dimethylphenyl)-3-(2-methoxyethoxy)phenyl]methanol;2-methylprop-2-enal
PubChem CID145122895
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name[4-(2,4-dimethylphenyl)-3-(2-methoxyethoxy)phenyl]methanol;2-methylprop-2-enal
SMILESC=C(C)C=O.COCCOc1cc(CO)ccc1-c1ccc(C)cc1C
InChIInChI=1S/C18H22O3.C4H6O/c1-13-4-6-16(14(2)10-13)17-7-5-15(12-19)11-18(17)21-9-8-20-3;1-4(2)3-5/h4-7,10-11,19H,8-9,12H2,1-3H3;3H,1H2,2H3
InChIKeyCNWLDKLQDSAIFQ-UHFFFAOYSA-N
XLogP4.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dimethylphenyl)-3-(2-methoxyethoxy)phenyl]methanol;2-methylprop-2-enal?
The IUPAC name of [4-(2,4-dimethylphenyl)-3-(2-methoxyethoxy)phenyl]methanol;2-methylprop-2-enal (CID 145122895) is [4-(2,4-dimethylphenyl)-3-(2-methoxyethoxy)phenyl]methanol;2-methylprop-2-enal.
What is the SMILES notation for [4-(2,4-dimethylphenyl)-3-(2-methoxyethoxy)phenyl]methanol;2-methylprop-2-enal?
The canonical SMILES for [4-(2,4-dimethylphenyl)-3-(2-methoxyethoxy)phenyl]methanol;2-methylprop-2-enal is C=C(C)C=O.COCCOc1cc(CO)ccc1-c1ccc(C)cc1C.
What is the InChIKey of [4-(2,4-dimethylphenyl)-3-(2-methoxyethoxy)phenyl]methanol;2-methylprop-2-enal?
The InChIKey is CNWLDKLQDSAIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3.C4H6O/c1-13-4-6-16(14(2)10-13)17-7-5-15(12-19)11-18(17)21-9-8-20-3;1-4(2)3-5/h4-7,10-11,19H,8-9,12H2,1-3H3;3H,1H2,2H3.
What are the key properties of [4-(2,4-dimethylphenyl)-3-(2-methoxyethoxy)phenyl]methanol;2-methylprop-2-enal?
[4-(2,4-dimethylphenyl)-3-(2-methoxyethoxy)phenyl]methanol;2-methylprop-2-enal has a molecular weight of 356.46 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dimethylphenyl)-3-(2-methoxyethoxy)phenyl]methanol;2-methylprop-2-enal is sourced from PubChem (CID 145122895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).