[5-(2,4-dibutoxy-5-chlorophenyl)-4-(4-fluorophenyl)-1,2-oxazol-3-yl]methanamine

C24H28ClFN2O3 — CID 70811258

IUPAC[5-(2,4-dibutoxy-5-chlorophenyl)-4-(4-fluorophenyl)-1,2-oxazol-3-yl]methanamine
SMILESCCCCOc1cc(OCCCC)c(-c2onc(CN)c2-c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C24H28ClFN2O3/c1-3-5-11-29-21-14-22(30-12-6-4-2)19(25)13-18(21)24-23(20(15-27)28-31-24)16-7-9-17(26)10-8-16/h7-10,13-14H,3-6,11-12,15,27H2,1-2H3
InChIKeyXNQNAHXZUVVJCO-UHFFFAOYSA-N
MW446.95 g/mol
LogP6.62
Rot. Bonds11

About [5-(2,4-dibutoxy-5-chlorophenyl)-4-(4-fluorophenyl)-1,2-oxazol-3-yl]methanamine

[5-(2,4-dibutoxy-5-chlorophenyl)-4-(4-fluorophenyl)-1,2-oxazol-3-yl]methanamine (PubChem CID 70811258) has the molecular formula C24H28ClFN2O3 and a molecular weight of 446.95 g/mol. Its IUPAC name is [5-(2,4-dibutoxy-5-chlorophenyl)-4-(4-fluorophenyl)-1,2-oxazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(2,4-dibutoxy-5-chlorophenyl)-4-(4-fluorophenyl)-1,2-oxazol-3-yl]methanamine
PubChem CID70811258
Molecular FormulaC24H28ClFN2O3
Molecular Weight446.95 g/mol
Exact Mass446.18
IUPAC Name[5-(2,4-dibutoxy-5-chlorophenyl)-4-(4-fluorophenyl)-1,2-oxazol-3-yl]methanamine
SMILESCCCCOc1cc(OCCCC)c(-c2onc(CN)c2-c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C24H28ClFN2O3/c1-3-5-11-29-21-14-22(30-12-6-4-2)19(25)13-18(21)24-23(20(15-27)28-31-24)16-7-9-17(26)10-8-16/h7-10,13-14H,3-6,11-12,15,27H2,1-2H3
InChIKeyXNQNAHXZUVVJCO-UHFFFAOYSA-N
XLogP6.62
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.95
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dibutoxy-5-chlorophenyl)-4-(4-fluorophenyl)-1,2-oxazol-3-yl]methanamine?
The IUPAC name of [5-(2,4-dibutoxy-5-chlorophenyl)-4-(4-fluorophenyl)-1,2-oxazol-3-yl]methanamine (CID 70811258) is [5-(2,4-dibutoxy-5-chlorophenyl)-4-(4-fluorophenyl)-1,2-oxazol-3-yl]methanamine.
What is the SMILES notation for [5-(2,4-dibutoxy-5-chlorophenyl)-4-(4-fluorophenyl)-1,2-oxazol-3-yl]methanamine?
The canonical SMILES for [5-(2,4-dibutoxy-5-chlorophenyl)-4-(4-fluorophenyl)-1,2-oxazol-3-yl]methanamine is CCCCOc1cc(OCCCC)c(-c2onc(CN)c2-c2ccc(F)cc2)cc1Cl.
What is the InChIKey of [5-(2,4-dibutoxy-5-chlorophenyl)-4-(4-fluorophenyl)-1,2-oxazol-3-yl]methanamine?
The InChIKey is XNQNAHXZUVVJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN2O3/c1-3-5-11-29-21-14-22(30-12-6-4-2)19(25)13-18(21)24-23(20(15-27)28-31-24)16-7-9-17(26)10-8-16/h7-10,13-14H,3-6,11-12,15,27H2,1-2H3.
What are the key properties of [5-(2,4-dibutoxy-5-chlorophenyl)-4-(4-fluorophenyl)-1,2-oxazol-3-yl]methanamine?
[5-(2,4-dibutoxy-5-chlorophenyl)-4-(4-fluorophenyl)-1,2-oxazol-3-yl]methanamine has a molecular weight of 446.95 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dibutoxy-5-chlorophenyl)-4-(4-fluorophenyl)-1,2-oxazol-3-yl]methanamine is sourced from PubChem (CID 70811258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).