3-hydroxyimino-1-phenyl-5-(3-phenylpropoxy)indene-2-carbonitrile

C25H20N2O2 — CID 86614031

IUPAC3-hydroxyimino-1-phenyl-5-(3-phenylpropoxy)indene-2-carbonitrile
SMILESN#CC1=C(c2ccccc2)c2ccc(OCCCc3ccccc3)cc2C1=NO
InChIInChI=1S/C25H20N2O2/c26-17-23-24(19-11-5-2-6-12-19)21-14-13-20(16-22(21)25(23)27-28)29-15-7-10-18-8-3-1-4-9-18/h1-6,8-9,11-14,16,28H,7,10,15H2
InChIKeyRSCPQJKMMDFFTL-UHFFFAOYSA-N
MW380.45 g/mol
LogP5.22
Rot. Bonds6

About 3-hydroxyimino-1-phenyl-5-(3-phenylpropoxy)indene-2-carbonitrile

3-hydroxyimino-1-phenyl-5-(3-phenylpropoxy)indene-2-carbonitrile (PubChem CID 86614031) has the molecular formula C25H20N2O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3-hydroxyimino-1-phenyl-5-(3-phenylpropoxy)indene-2-carbonitrile.

Molecular Properties

Compound Name3-hydroxyimino-1-phenyl-5-(3-phenylpropoxy)indene-2-carbonitrile
PubChem CID86614031
Molecular FormulaC25H20N2O2
Molecular Weight380.45 g/mol
Exact Mass380.15
IUPAC Name3-hydroxyimino-1-phenyl-5-(3-phenylpropoxy)indene-2-carbonitrile
SMILESN#CC1=C(c2ccccc2)c2ccc(OCCCc3ccccc3)cc2C1=NO
InChIInChI=1S/C25H20N2O2/c26-17-23-24(19-11-5-2-6-12-19)21-14-13-20(16-22(21)25(23)27-28)29-15-7-10-18-8-3-1-4-9-18/h1-6,8-9,11-14,16,28H,7,10,15H2
InChIKeyRSCPQJKMMDFFTL-UHFFFAOYSA-N
XLogP5.22
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 3-hydroxyimino-1-phenyl-5-(3-phenylpropoxy)indene-2-carbonitrile?
The IUPAC name of 3-hydroxyimino-1-phenyl-5-(3-phenylpropoxy)indene-2-carbonitrile (CID 86614031) is 3-hydroxyimino-1-phenyl-5-(3-phenylpropoxy)indene-2-carbonitrile.
What is the SMILES notation for 3-hydroxyimino-1-phenyl-5-(3-phenylpropoxy)indene-2-carbonitrile?
The canonical SMILES for 3-hydroxyimino-1-phenyl-5-(3-phenylpropoxy)indene-2-carbonitrile is N#CC1=C(c2ccccc2)c2ccc(OCCCc3ccccc3)cc2C1=NO.
What is the InChIKey of 3-hydroxyimino-1-phenyl-5-(3-phenylpropoxy)indene-2-carbonitrile?
The InChIKey is RSCPQJKMMDFFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2/c26-17-23-24(19-11-5-2-6-12-19)21-14-13-20(16-22(21)25(23)27-28)29-15-7-10-18-8-3-1-4-9-18/h1-6,8-9,11-14,16,28H,7,10,15H2.
What are the key properties of 3-hydroxyimino-1-phenyl-5-(3-phenylpropoxy)indene-2-carbonitrile?
3-hydroxyimino-1-phenyl-5-(3-phenylpropoxy)indene-2-carbonitrile has a molecular weight of 380.45 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyimino-1-phenyl-5-(3-phenylpropoxy)indene-2-carbonitrile is sourced from PubChem (CID 86614031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).