methyl 5-[2-(aminomethyl)-4-chlorophenyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;toluene

C25H25ClN2O3 — CID 145355875

IUPACmethyl 5-[2-(aminomethyl)-4-chlorophenyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;toluene
SMILESCOC(=O)C1N=C(c2ccccc2)OC1c1ccc(Cl)cc1CN.Cc1ccccc1
InChIInChI=1S/C18H17ClN2O3.C7H8/c1-23-18(22)15-16(14-8-7-13(19)9-12(14)10-20)24-17(21-15)11-5-3-2-4-6-11;1-7-5-3-2-4-6-7/h2-9,15-16H,10,20H2,1H3;2-6H,1H3
InChIKeyRULXSHDPVQWSQR-UHFFFAOYSA-N
MW436.94 g/mol
LogP4.85
Rot. Bonds4

About methyl 5-[2-(aminomethyl)-4-chlorophenyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;toluene

methyl 5-[2-(aminomethyl)-4-chlorophenyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;toluene (PubChem CID 145355875) has the molecular formula C25H25ClN2O3 and a molecular weight of 436.94 g/mol. Its IUPAC name is methyl 5-[2-(aminomethyl)-4-chlorophenyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;toluene.

Molecular Properties

Compound Namemethyl 5-[2-(aminomethyl)-4-chlorophenyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;toluene
PubChem CID145355875
Molecular FormulaC25H25ClN2O3
Molecular Weight436.94 g/mol
Exact Mass436.16
IUPAC Namemethyl 5-[2-(aminomethyl)-4-chlorophenyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;toluene
SMILESCOC(=O)C1N=C(c2ccccc2)OC1c1ccc(Cl)cc1CN.Cc1ccccc1
InChIInChI=1S/C18H17ClN2O3.C7H8/c1-23-18(22)15-16(14-8-7-13(19)9-12(14)10-20)24-17(21-15)11-5-3-2-4-6-11;1-7-5-3-2-4-6-7/h2-9,15-16H,10,20H2,1H3;2-6H,1H3
InChIKeyRULXSHDPVQWSQR-UHFFFAOYSA-N
XLogP4.85
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(aminomethyl)-4-chlorophenyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;toluene?
The IUPAC name of methyl 5-[2-(aminomethyl)-4-chlorophenyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;toluene (CID 145355875) is methyl 5-[2-(aminomethyl)-4-chlorophenyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;toluene.
What is the SMILES notation for methyl 5-[2-(aminomethyl)-4-chlorophenyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;toluene?
The canonical SMILES for methyl 5-[2-(aminomethyl)-4-chlorophenyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;toluene is COC(=O)C1N=C(c2ccccc2)OC1c1ccc(Cl)cc1CN.Cc1ccccc1.
What is the InChIKey of methyl 5-[2-(aminomethyl)-4-chlorophenyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;toluene?
The InChIKey is RULXSHDPVQWSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3.C7H8/c1-23-18(22)15-16(14-8-7-13(19)9-12(14)10-20)24-17(21-15)11-5-3-2-4-6-11;1-7-5-3-2-4-6-7/h2-9,15-16H,10,20H2,1H3;2-6H,1H3.
What are the key properties of methyl 5-[2-(aminomethyl)-4-chlorophenyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;toluene?
methyl 5-[2-(aminomethyl)-4-chlorophenyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;toluene has a molecular weight of 436.94 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(aminomethyl)-4-chlorophenyl]-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate;toluene is sourced from PubChem (CID 145355875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).