2-[[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]iminomethyl]phenol

C24H31NO3 — CID 3610492

IUPAC2-[[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]iminomethyl]phenol
SMILESCOc1ccccc1C(CC/N=C/c1ccccc1O)C1CCOC(C)(C)C1
InChIInChI=1S/C24H31NO3/c1-24(2)16-18(13-15-28-24)20(21-9-5-7-11-23(21)27-3)12-14-25-17-19-8-4-6-10-22(19)26/h4-11,17-18,20,26H,12-16H2,1-3H3/b25-17+
InChIKeyRFBQGXKIZQGLDS-KOEQRZSOSA-N
MW381.52 g/mol
LogP5.20
Rot. Bonds7

About 2-[[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]iminomethyl]phenol

2-[[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]iminomethyl]phenol (PubChem CID 3610492) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]iminomethyl]phenol
PubChem CID3610492
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name2-[[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]iminomethyl]phenol
SMILESCOc1ccccc1C(CC/N=C/c1ccccc1O)C1CCOC(C)(C)C1
InChIInChI=1S/C24H31NO3/c1-24(2)16-18(13-15-28-24)20(21-9-5-7-11-23(21)27-3)12-14-25-17-19-8-4-6-10-22(19)26/h4-11,17-18,20,26H,12-16H2,1-3H3/b25-17+
InChIKeyRFBQGXKIZQGLDS-KOEQRZSOSA-N
XLogP5.20
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]iminomethyl]phenol?
The IUPAC name of 2-[[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]iminomethyl]phenol (CID 3610492) is 2-[[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]iminomethyl]phenol.
What is the SMILES notation for 2-[[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]iminomethyl]phenol?
The canonical SMILES for 2-[[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]iminomethyl]phenol is COc1ccccc1C(CC/N=C/c1ccccc1O)C1CCOC(C)(C)C1.
What is the InChIKey of 2-[[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]iminomethyl]phenol?
The InChIKey is RFBQGXKIZQGLDS-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H31NO3/c1-24(2)16-18(13-15-28-24)20(21-9-5-7-11-23(21)27-3)12-14-25-17-19-8-4-6-10-22(19)26/h4-11,17-18,20,26H,12-16H2,1-3H3/b25-17+.
What are the key properties of 2-[[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]iminomethyl]phenol?
2-[[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]iminomethyl]phenol has a molecular weight of 381.52 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]iminomethyl]phenol is sourced from PubChem (CID 3610492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).