3-[(Z)-[3-butyl-2-(1-phenylpentyl)inden-1-ylidene]methyl]-4-phenyl-1,3-oxazolidin-2-one

C34H37NO2 — CID 102133236

IUPAC3-[(Z)-[3-butyl-2-(1-phenylpentyl)inden-1-ylidene]methyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCCCCC1=C(C(CCCC)c2ccccc2)/C(=C/N2C(=O)OCC2c2ccccc2)c2ccccc21
InChIInChI=1S/C34H37NO2/c1-3-5-19-27(25-15-9-7-10-16-25)33-30(20-6-4-2)28-21-13-14-22-29(28)31(33)23-35-32(24-37-34(35)36)26-17-11-8-12-18-26/h7-18,21-23,27,32H,3-6,19-20,24H2,1-2H3/b31-23+
InChIKeyMPDHIJMPAGFXSN-UQRQXUALSA-N
MW491.68 g/mol
LogP9.15
Rot. Bonds10

About 3-[(Z)-[3-butyl-2-(1-phenylpentyl)inden-1-ylidene]methyl]-4-phenyl-1,3-oxazolidin-2-one

3-[(Z)-[3-butyl-2-(1-phenylpentyl)inden-1-ylidene]methyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 102133236) has the molecular formula C34H37NO2 and a molecular weight of 491.68 g/mol. Its IUPAC name is 3-[(Z)-[3-butyl-2-(1-phenylpentyl)inden-1-ylidene]methyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(Z)-[3-butyl-2-(1-phenylpentyl)inden-1-ylidene]methyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID102133236
Molecular FormulaC34H37NO2
Molecular Weight491.68 g/mol
Exact Mass491.28
IUPAC Name3-[(Z)-[3-butyl-2-(1-phenylpentyl)inden-1-ylidene]methyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCCCCC1=C(C(CCCC)c2ccccc2)/C(=C/N2C(=O)OCC2c2ccccc2)c2ccccc21
InChIInChI=1S/C34H37NO2/c1-3-5-19-27(25-15-9-7-10-16-25)33-30(20-6-4-2)28-21-13-14-22-29(28)31(33)23-35-32(24-37-34(35)36)26-17-11-8-12-18-26/h7-18,21-23,27,32H,3-6,19-20,24H2,1-2H3/b31-23+
InChIKeyMPDHIJMPAGFXSN-UQRQXUALSA-N
XLogP9.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-[3-butyl-2-(1-phenylpentyl)inden-1-ylidene]methyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(Z)-[3-butyl-2-(1-phenylpentyl)inden-1-ylidene]methyl]-4-phenyl-1,3-oxazolidin-2-one (CID 102133236) is 3-[(Z)-[3-butyl-2-(1-phenylpentyl)inden-1-ylidene]methyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(Z)-[3-butyl-2-(1-phenylpentyl)inden-1-ylidene]methyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(Z)-[3-butyl-2-(1-phenylpentyl)inden-1-ylidene]methyl]-4-phenyl-1,3-oxazolidin-2-one is CCCCC1=C(C(CCCC)c2ccccc2)/C(=C/N2C(=O)OCC2c2ccccc2)c2ccccc21.
What is the InChIKey of 3-[(Z)-[3-butyl-2-(1-phenylpentyl)inden-1-ylidene]methyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is MPDHIJMPAGFXSN-UQRQXUALSA-N. The full InChI is InChI=1S/C34H37NO2/c1-3-5-19-27(25-15-9-7-10-16-25)33-30(20-6-4-2)28-21-13-14-22-29(28)31(33)23-35-32(24-37-34(35)36)26-17-11-8-12-18-26/h7-18,21-23,27,32H,3-6,19-20,24H2,1-2H3/b31-23+.
What are the key properties of 3-[(Z)-[3-butyl-2-(1-phenylpentyl)inden-1-ylidene]methyl]-4-phenyl-1,3-oxazolidin-2-one?
3-[(Z)-[3-butyl-2-(1-phenylpentyl)inden-1-ylidene]methyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 491.68 g/mol, XLogP of 9.15, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-[3-butyl-2-(1-phenylpentyl)inden-1-ylidene]methyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102133236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).