propan-2-yl N-[2-hydroxy-5-[1-hydroxy-5-(4-methoxyphenyl)-4-methylpentyl]phenyl]methanimidate

C23H31NO4 — CID 148781237

IUPACpropan-2-yl N-[2-hydroxy-5-[1-hydroxy-5-(4-methoxyphenyl)-4-methylpentyl]phenyl]methanimidate
SMILESCOc1ccc(CC(C)CCC(O)c2ccc(O)c(/N=C/OC(C)C)c2)cc1
InChIInChI=1S/C23H31NO4/c1-16(2)28-15-24-21-14-19(8-12-23(21)26)22(25)11-5-17(3)13-18-6-9-20(27-4)10-7-18/h6-10,12,14-17,22,25-26H,5,11,13H2,1-4H3/b24-15+
InChIKeyOKILDEWQDQYVJX-BUVRLJJBSA-N
MW385.50 g/mol
LogP5.18
Rot. Bonds10

About propan-2-yl N-[2-hydroxy-5-[1-hydroxy-5-(4-methoxyphenyl)-4-methylpentyl]phenyl]methanimidate

propan-2-yl N-[2-hydroxy-5-[1-hydroxy-5-(4-methoxyphenyl)-4-methylpentyl]phenyl]methanimidate (PubChem CID 148781237) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is propan-2-yl N-[2-hydroxy-5-[1-hydroxy-5-(4-methoxyphenyl)-4-methylpentyl]phenyl]methanimidate.

Molecular Properties

Compound Namepropan-2-yl N-[2-hydroxy-5-[1-hydroxy-5-(4-methoxyphenyl)-4-methylpentyl]phenyl]methanimidate
PubChem CID148781237
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Namepropan-2-yl N-[2-hydroxy-5-[1-hydroxy-5-(4-methoxyphenyl)-4-methylpentyl]phenyl]methanimidate
SMILESCOc1ccc(CC(C)CCC(O)c2ccc(O)c(/N=C/OC(C)C)c2)cc1
InChIInChI=1S/C23H31NO4/c1-16(2)28-15-24-21-14-19(8-12-23(21)26)22(25)11-5-17(3)13-18-6-9-20(27-4)10-7-18/h6-10,12,14-17,22,25-26H,5,11,13H2,1-4H3/b24-15+
InChIKeyOKILDEWQDQYVJX-BUVRLJJBSA-N
XLogP5.18
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.50
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-hydroxy-5-[1-hydroxy-5-(4-methoxyphenyl)-4-methylpentyl]phenyl]methanimidate?
The IUPAC name of propan-2-yl N-[2-hydroxy-5-[1-hydroxy-5-(4-methoxyphenyl)-4-methylpentyl]phenyl]methanimidate (CID 148781237) is propan-2-yl N-[2-hydroxy-5-[1-hydroxy-5-(4-methoxyphenyl)-4-methylpentyl]phenyl]methanimidate.
What is the SMILES notation for propan-2-yl N-[2-hydroxy-5-[1-hydroxy-5-(4-methoxyphenyl)-4-methylpentyl]phenyl]methanimidate?
The canonical SMILES for propan-2-yl N-[2-hydroxy-5-[1-hydroxy-5-(4-methoxyphenyl)-4-methylpentyl]phenyl]methanimidate is COc1ccc(CC(C)CCC(O)c2ccc(O)c(/N=C/OC(C)C)c2)cc1.
What is the InChIKey of propan-2-yl N-[2-hydroxy-5-[1-hydroxy-5-(4-methoxyphenyl)-4-methylpentyl]phenyl]methanimidate?
The InChIKey is OKILDEWQDQYVJX-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H31NO4/c1-16(2)28-15-24-21-14-19(8-12-23(21)26)22(25)11-5-17(3)13-18-6-9-20(27-4)10-7-18/h6-10,12,14-17,22,25-26H,5,11,13H2,1-4H3/b24-15+.
What are the key properties of propan-2-yl N-[2-hydroxy-5-[1-hydroxy-5-(4-methoxyphenyl)-4-methylpentyl]phenyl]methanimidate?
propan-2-yl N-[2-hydroxy-5-[1-hydroxy-5-(4-methoxyphenyl)-4-methylpentyl]phenyl]methanimidate has a molecular weight of 385.50 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-hydroxy-5-[1-hydroxy-5-(4-methoxyphenyl)-4-methylpentyl]phenyl]methanimidate is sourced from PubChem (CID 148781237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).