[(Z)-(ethoxycarbonylamino)-(3-methyl-1,3-oxazolidin-2-ylidene)methyl]-triphenylphosphanium

C26H28N2O3P+ — CID 172674920

IUPAC[(Z)-(ethoxycarbonylamino)-(3-methyl-1,3-oxazolidin-2-ylidene)methyl]-triphenylphosphanium
SMILESCCOC(=O)N/C(=C1/OCCN1C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27N2O3P/c1-3-30-26(29)27-24(25-28(2)19-20-31-25)32(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18H,3,19-20H2,1-2H3/p+1/b25-24-
InChIKeyOFGAVZLPAVFSMT-IZHYLOQSSA-O
MW447.50 g/mol
LogP3.82
Rot. Bonds6

About [(Z)-(ethoxycarbonylamino)-(3-methyl-1,3-oxazolidin-2-ylidene)methyl]-triphenylphosphanium

[(Z)-(ethoxycarbonylamino)-(3-methyl-1,3-oxazolidin-2-ylidene)methyl]-triphenylphosphanium (PubChem CID 172674920) has the molecular formula C26H28N2O3P+ and a molecular weight of 447.50 g/mol. Its IUPAC name is [(Z)-(ethoxycarbonylamino)-(3-methyl-1,3-oxazolidin-2-ylidene)methyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(Z)-(ethoxycarbonylamino)-(3-methyl-1,3-oxazolidin-2-ylidene)methyl]-triphenylphosphanium
PubChem CID172674920
Molecular FormulaC26H28N2O3P+
Molecular Weight447.50 g/mol
Exact Mass447.18
IUPAC Name[(Z)-(ethoxycarbonylamino)-(3-methyl-1,3-oxazolidin-2-ylidene)methyl]-triphenylphosphanium
SMILESCCOC(=O)N/C(=C1/OCCN1C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27N2O3P/c1-3-30-26(29)27-24(25-28(2)19-20-31-25)32(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18H,3,19-20H2,1-2H3/p+1/b25-24-
InChIKeyOFGAVZLPAVFSMT-IZHYLOQSSA-O
XLogP3.82
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-(ethoxycarbonylamino)-(3-methyl-1,3-oxazolidin-2-ylidene)methyl]-triphenylphosphanium?
The IUPAC name of [(Z)-(ethoxycarbonylamino)-(3-methyl-1,3-oxazolidin-2-ylidene)methyl]-triphenylphosphanium (CID 172674920) is [(Z)-(ethoxycarbonylamino)-(3-methyl-1,3-oxazolidin-2-ylidene)methyl]-triphenylphosphanium.
What is the SMILES notation for [(Z)-(ethoxycarbonylamino)-(3-methyl-1,3-oxazolidin-2-ylidene)methyl]-triphenylphosphanium?
The canonical SMILES for [(Z)-(ethoxycarbonylamino)-(3-methyl-1,3-oxazolidin-2-ylidene)methyl]-triphenylphosphanium is CCOC(=O)N/C(=C1/OCCN1C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z)-(ethoxycarbonylamino)-(3-methyl-1,3-oxazolidin-2-ylidene)methyl]-triphenylphosphanium?
The InChIKey is OFGAVZLPAVFSMT-IZHYLOQSSA-O. The full InChI is InChI=1S/C26H27N2O3P/c1-3-30-26(29)27-24(25-28(2)19-20-31-25)32(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18H,3,19-20H2,1-2H3/p+1/b25-24-.
What are the key properties of [(Z)-(ethoxycarbonylamino)-(3-methyl-1,3-oxazolidin-2-ylidene)methyl]-triphenylphosphanium?
[(Z)-(ethoxycarbonylamino)-(3-methyl-1,3-oxazolidin-2-ylidene)methyl]-triphenylphosphanium has a molecular weight of 447.50 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(ethoxycarbonylamino)-(3-methyl-1,3-oxazolidin-2-ylidene)methyl]-triphenylphosphanium is sourced from PubChem (CID 172674920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).