4-hydroxy-3-[(3E)-1-phenyl-3-(phenylhydrazinylidene)-5-pyrrolidin-1-ylpentyl]chromen-2-one;hydrochloride

C30H32ClN3O3 — CID 54712292

IUPAC4-hydroxy-3-[(3E)-1-phenyl-3-(phenylhydrazinylidene)-5-pyrrolidin-1-ylpentyl]chromen-2-one;hydrochloride
SMILESCl.O=c1oc2ccccc2c(O)c1C(C/C(CCN1CCCC1)=N\Nc1ccccc1)c1ccccc1
InChIInChI=1S/C30H31N3O3.ClH/c34-29-25-15-7-8-16-27(25)36-30(35)28(29)26(22-11-3-1-4-12-22)21-24(17-20-33-18-9-10-19-33)32-31-23-13-5-2-6-14-23;/h1-8,11-16,26,31,34H,9-10,17-21H2;1H/b32-24-;
InChIKeyZMPCOVIXZRQOJI-SNTKTRKPSA-N
MW518.06 g/mol
LogP6.40
Rot. Bonds9

About 4-hydroxy-3-[(3E)-1-phenyl-3-(phenylhydrazinylidene)-5-pyrrolidin-1-ylpentyl]chromen-2-one;hydrochloride

4-hydroxy-3-[(3E)-1-phenyl-3-(phenylhydrazinylidene)-5-pyrrolidin-1-ylpentyl]chromen-2-one;hydrochloride (PubChem CID 54712292) has the molecular formula C30H32ClN3O3 and a molecular weight of 518.06 g/mol. Its IUPAC name is 4-hydroxy-3-[(3E)-1-phenyl-3-(phenylhydrazinylidene)-5-pyrrolidin-1-ylpentyl]chromen-2-one;hydrochloride.

Molecular Properties

Compound Name4-hydroxy-3-[(3E)-1-phenyl-3-(phenylhydrazinylidene)-5-pyrrolidin-1-ylpentyl]chromen-2-one;hydrochloride
PubChem CID54712292
Molecular FormulaC30H32ClN3O3
Molecular Weight518.06 g/mol
Exact Mass517.21
IUPAC Name4-hydroxy-3-[(3E)-1-phenyl-3-(phenylhydrazinylidene)-5-pyrrolidin-1-ylpentyl]chromen-2-one;hydrochloride
SMILESCl.O=c1oc2ccccc2c(O)c1C(C/C(CCN1CCCC1)=N\Nc1ccccc1)c1ccccc1
InChIInChI=1S/C30H31N3O3.ClH/c34-29-25-15-7-8-16-27(25)36-30(35)28(29)26(22-11-3-1-4-12-22)21-24(17-20-33-18-9-10-19-33)32-31-23-13-5-2-6-14-23;/h1-8,11-16,26,31,34H,9-10,17-21H2;1H/b32-24-;
InChIKeyZMPCOVIXZRQOJI-SNTKTRKPSA-N
XLogP6.40
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.06
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_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 4-hydroxy-3-[(3E)-1-phenyl-3-(phenylhydrazinylidene)-5-pyrrolidin-1-ylpentyl]chromen-2-one;hydrochloride?
The IUPAC name of 4-hydroxy-3-[(3E)-1-phenyl-3-(phenylhydrazinylidene)-5-pyrrolidin-1-ylpentyl]chromen-2-one;hydrochloride (CID 54712292) is 4-hydroxy-3-[(3E)-1-phenyl-3-(phenylhydrazinylidene)-5-pyrrolidin-1-ylpentyl]chromen-2-one;hydrochloride.
What is the SMILES notation for 4-hydroxy-3-[(3E)-1-phenyl-3-(phenylhydrazinylidene)-5-pyrrolidin-1-ylpentyl]chromen-2-one;hydrochloride?
The canonical SMILES for 4-hydroxy-3-[(3E)-1-phenyl-3-(phenylhydrazinylidene)-5-pyrrolidin-1-ylpentyl]chromen-2-one;hydrochloride is Cl.O=c1oc2ccccc2c(O)c1C(C/C(CCN1CCCC1)=N\Nc1ccccc1)c1ccccc1.
What is the InChIKey of 4-hydroxy-3-[(3E)-1-phenyl-3-(phenylhydrazinylidene)-5-pyrrolidin-1-ylpentyl]chromen-2-one;hydrochloride?
The InChIKey is ZMPCOVIXZRQOJI-SNTKTRKPSA-N. The full InChI is InChI=1S/C30H31N3O3.ClH/c34-29-25-15-7-8-16-27(25)36-30(35)28(29)26(22-11-3-1-4-12-22)21-24(17-20-33-18-9-10-19-33)32-31-23-13-5-2-6-14-23;/h1-8,11-16,26,31,34H,9-10,17-21H2;1H/b32-24-;.
What are the key properties of 4-hydroxy-3-[(3E)-1-phenyl-3-(phenylhydrazinylidene)-5-pyrrolidin-1-ylpentyl]chromen-2-one;hydrochloride?
4-hydroxy-3-[(3E)-1-phenyl-3-(phenylhydrazinylidene)-5-pyrrolidin-1-ylpentyl]chromen-2-one;hydrochloride has a molecular weight of 518.06 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(3E)-1-phenyl-3-(phenylhydrazinylidene)-5-pyrrolidin-1-ylpentyl]chromen-2-one;hydrochloride is sourced from PubChem (CID 54712292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).