ethyl 1-[3-[3-methyl-4-[(6-phenyl-2-pyridinyl)amino]-1,2-oxazol-5-yl]-4-phenylphenyl]cyclobutane-1-carboxylate

C34H31N3O3 — CID 66579485

IUPACethyl 1-[3-[3-methyl-4-[(6-phenyl-2-pyridinyl)amino]-1,2-oxazol-5-yl]-4-phenylphenyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccccc3)c(-c3onc(C)c3Nc3cccc(-c4ccccc4)n3)c2)CCC1
InChIInChI=1S/C34H31N3O3/c1-3-39-33(38)34(20-11-21-34)26-18-19-27(24-12-6-4-7-13-24)28(22-26)32-31(23(2)37-40-32)36-30-17-10-16-29(35-30)25-14-8-5-9-15-25/h4-10,12-19,22H,3,11,20-21H2,1-2H3,(H,35,36)
InChIKeyJBZMLAKWGPNZPX-UHFFFAOYSA-N
MW529.64 g/mol
LogP8.11
Rot. Bonds8

About ethyl 1-[3-[3-methyl-4-[(6-phenyl-2-pyridinyl)amino]-1,2-oxazol-5-yl]-4-phenylphenyl]cyclobutane-1-carboxylate

ethyl 1-[3-[3-methyl-4-[(6-phenyl-2-pyridinyl)amino]-1,2-oxazol-5-yl]-4-phenylphenyl]cyclobutane-1-carboxylate (PubChem CID 66579485) has the molecular formula C34H31N3O3 and a molecular weight of 529.64 g/mol. Its IUPAC name is ethyl 1-[3-[3-methyl-4-[(6-phenyl-2-pyridinyl)amino]-1,2-oxazol-5-yl]-4-phenylphenyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[3-methyl-4-[(6-phenyl-2-pyridinyl)amino]-1,2-oxazol-5-yl]-4-phenylphenyl]cyclobutane-1-carboxylate
PubChem CID66579485
Molecular FormulaC34H31N3O3
Molecular Weight529.64 g/mol
Exact Mass529.24
IUPAC Nameethyl 1-[3-[3-methyl-4-[(6-phenyl-2-pyridinyl)amino]-1,2-oxazol-5-yl]-4-phenylphenyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(-c3ccccc3)c(-c3onc(C)c3Nc3cccc(-c4ccccc4)n3)c2)CCC1
InChIInChI=1S/C34H31N3O3/c1-3-39-33(38)34(20-11-21-34)26-18-19-27(24-12-6-4-7-13-24)28(22-26)32-31(23(2)37-40-32)36-30-17-10-16-29(35-30)25-14-8-5-9-15-25/h4-10,12-19,22H,3,11,20-21H2,1-2H3,(H,35,36)
InChIKeyJBZMLAKWGPNZPX-UHFFFAOYSA-N
XLogP8.11
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[3-methyl-4-[(6-phenyl-2-pyridinyl)amino]-1,2-oxazol-5-yl]-4-phenylphenyl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[3-[3-methyl-4-[(6-phenyl-2-pyridinyl)amino]-1,2-oxazol-5-yl]-4-phenylphenyl]cyclobutane-1-carboxylate (CID 66579485) is ethyl 1-[3-[3-methyl-4-[(6-phenyl-2-pyridinyl)amino]-1,2-oxazol-5-yl]-4-phenylphenyl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-[3-methyl-4-[(6-phenyl-2-pyridinyl)amino]-1,2-oxazol-5-yl]-4-phenylphenyl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-[3-methyl-4-[(6-phenyl-2-pyridinyl)amino]-1,2-oxazol-5-yl]-4-phenylphenyl]cyclobutane-1-carboxylate is CCOC(=O)C1(c2ccc(-c3ccccc3)c(-c3onc(C)c3Nc3cccc(-c4ccccc4)n3)c2)CCC1.
What is the InChIKey of ethyl 1-[3-[3-methyl-4-[(6-phenyl-2-pyridinyl)amino]-1,2-oxazol-5-yl]-4-phenylphenyl]cyclobutane-1-carboxylate?
The InChIKey is JBZMLAKWGPNZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O3/c1-3-39-33(38)34(20-11-21-34)26-18-19-27(24-12-6-4-7-13-24)28(22-26)32-31(23(2)37-40-32)36-30-17-10-16-29(35-30)25-14-8-5-9-15-25/h4-10,12-19,22H,3,11,20-21H2,1-2H3,(H,35,36).
What are the key properties of ethyl 1-[3-[3-methyl-4-[(6-phenyl-2-pyridinyl)amino]-1,2-oxazol-5-yl]-4-phenylphenyl]cyclobutane-1-carboxylate?
ethyl 1-[3-[3-methyl-4-[(6-phenyl-2-pyridinyl)amino]-1,2-oxazol-5-yl]-4-phenylphenyl]cyclobutane-1-carboxylate has a molecular weight of 529.64 g/mol, XLogP of 8.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[3-methyl-4-[(6-phenyl-2-pyridinyl)amino]-1,2-oxazol-5-yl]-4-phenylphenyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 66579485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).