[[4-[3-(3-chlorophenyl)phenyl]-4-(4-methoxy-3-methylphenyl)-5H-1,3-oxazol-2-yl]amino] formate

C24H21ClN2O4 — CID 87365560

IUPAC[[4-[3-(3-chlorophenyl)phenyl]-4-(4-methoxy-3-methylphenyl)-5H-1,3-oxazol-2-yl]amino] formate
SMILESCOc1ccc(C2(c3cccc(-c4cccc(Cl)c4)c3)COC(NOC=O)=N2)cc1C
InChIInChI=1S/C24H21ClN2O4/c1-16-11-20(9-10-22(16)29-2)24(14-30-23(26-24)27-31-15-28)19-7-3-5-17(12-19)18-6-4-8-21(25)13-18/h3-13,15H,14H2,1-2H3,(H,26,27)
InChIKeyIMERSNVHXCGETG-UHFFFAOYSA-N
MW436.90 g/mol
LogP4.63
Rot. Bonds6

About [[4-[3-(3-chlorophenyl)phenyl]-4-(4-methoxy-3-methylphenyl)-5H-1,3-oxazol-2-yl]amino] formate

[[4-[3-(3-chlorophenyl)phenyl]-4-(4-methoxy-3-methylphenyl)-5H-1,3-oxazol-2-yl]amino] formate (PubChem CID 87365560) has the molecular formula C24H21ClN2O4 and a molecular weight of 436.90 g/mol. Its IUPAC name is [[4-[3-(3-chlorophenyl)phenyl]-4-(4-methoxy-3-methylphenyl)-5H-1,3-oxazol-2-yl]amino] formate.

Molecular Properties

Compound Name[[4-[3-(3-chlorophenyl)phenyl]-4-(4-methoxy-3-methylphenyl)-5H-1,3-oxazol-2-yl]amino] formate
PubChem CID87365560
Molecular FormulaC24H21ClN2O4
Molecular Weight436.90 g/mol
Exact Mass436.12
IUPAC Name[[4-[3-(3-chlorophenyl)phenyl]-4-(4-methoxy-3-methylphenyl)-5H-1,3-oxazol-2-yl]amino] formate
SMILESCOc1ccc(C2(c3cccc(-c4cccc(Cl)c4)c3)COC(NOC=O)=N2)cc1C
InChIInChI=1S/C24H21ClN2O4/c1-16-11-20(9-10-22(16)29-2)24(14-30-23(26-24)27-31-15-28)19-7-3-5-17(12-19)18-6-4-8-21(25)13-18/h3-13,15H,14H2,1-2H3,(H,26,27)
InChIKeyIMERSNVHXCGETG-UHFFFAOYSA-N
XLogP4.63
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[3-(3-chlorophenyl)phenyl]-4-(4-methoxy-3-methylphenyl)-5H-1,3-oxazol-2-yl]amino] formate?
The IUPAC name of [[4-[3-(3-chlorophenyl)phenyl]-4-(4-methoxy-3-methylphenyl)-5H-1,3-oxazol-2-yl]amino] formate (CID 87365560) is [[4-[3-(3-chlorophenyl)phenyl]-4-(4-methoxy-3-methylphenyl)-5H-1,3-oxazol-2-yl]amino] formate.
What is the SMILES notation for [[4-[3-(3-chlorophenyl)phenyl]-4-(4-methoxy-3-methylphenyl)-5H-1,3-oxazol-2-yl]amino] formate?
The canonical SMILES for [[4-[3-(3-chlorophenyl)phenyl]-4-(4-methoxy-3-methylphenyl)-5H-1,3-oxazol-2-yl]amino] formate is COc1ccc(C2(c3cccc(-c4cccc(Cl)c4)c3)COC(NOC=O)=N2)cc1C.
What is the InChIKey of [[4-[3-(3-chlorophenyl)phenyl]-4-(4-methoxy-3-methylphenyl)-5H-1,3-oxazol-2-yl]amino] formate?
The InChIKey is IMERSNVHXCGETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4/c1-16-11-20(9-10-22(16)29-2)24(14-30-23(26-24)27-31-15-28)19-7-3-5-17(12-19)18-6-4-8-21(25)13-18/h3-13,15H,14H2,1-2H3,(H,26,27).
What are the key properties of [[4-[3-(3-chlorophenyl)phenyl]-4-(4-methoxy-3-methylphenyl)-5H-1,3-oxazol-2-yl]amino] formate?
[[4-[3-(3-chlorophenyl)phenyl]-4-(4-methoxy-3-methylphenyl)-5H-1,3-oxazol-2-yl]amino] formate has a molecular weight of 436.90 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[3-(3-chlorophenyl)phenyl]-4-(4-methoxy-3-methylphenyl)-5H-1,3-oxazol-2-yl]amino] formate is sourced from PubChem (CID 87365560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).