1-benzhydryl-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea

C26H23N3O3 — CID 90554079

IUPAC1-benzhydryl-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea
SMILESO=C(NCC#Cc1ccc(N2CCOC2=O)cc1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23N3O3/c30-25(28-24(21-9-3-1-4-10-21)22-11-5-2-6-12-22)27-17-7-8-20-13-15-23(16-14-20)29-18-19-32-26(29)31/h1-6,9-16,24H,17-19H2,(H2,27,28,30)
InChIKeyRLDQZERZMZXBKM-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.08
Rot. Bonds5

About 1-benzhydryl-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea

1-benzhydryl-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea (PubChem CID 90554079) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-benzhydryl-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea
PubChem CID90554079
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name1-benzhydryl-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea
SMILESO=C(NCC#Cc1ccc(N2CCOC2=O)cc1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23N3O3/c30-25(28-24(21-9-3-1-4-10-21)22-11-5-2-6-12-22)27-17-7-8-20-13-15-23(16-14-20)29-18-19-32-26(29)31/h1-6,9-16,24H,17-19H2,(H2,27,28,30)
InChIKeyRLDQZERZMZXBKM-UHFFFAOYSA-N
XLogP4.08
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea?
The IUPAC name of 1-benzhydryl-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea (CID 90554079) is 1-benzhydryl-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea.
What is the SMILES notation for 1-benzhydryl-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea?
The canonical SMILES for 1-benzhydryl-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea is O=C(NCC#Cc1ccc(N2CCOC2=O)cc1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea?
The InChIKey is RLDQZERZMZXBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c30-25(28-24(21-9-3-1-4-10-21)22-11-5-2-6-12-22)27-17-7-8-20-13-15-23(16-14-20)29-18-19-32-26(29)31/h1-6,9-16,24H,17-19H2,(H2,27,28,30).
What are the key properties of 1-benzhydryl-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea?
1-benzhydryl-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea has a molecular weight of 425.49 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]urea is sourced from PubChem (CID 90554079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).