3-[3-chloro-4-[3-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methoxy]propoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one

C26H34ClN3O5 — CID 11713115

IUPAC3-[3-chloro-4-[3-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methoxy]propoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCC(C)NCC(O)COc1ccc(COCCCOc2ccc(C3=NNC(=O)CC3)cc2Cl)cc1
InChIInChI=1S/C26H34ClN3O5/c1-18(2)28-15-21(31)17-35-22-7-4-19(5-8-22)16-33-12-3-13-34-25-10-6-20(14-23(25)27)24-9-11-26(32)30-29-24/h4-8,10,14,18,21,28,31H,3,9,11-13,15-17H2,1-2H3,(H,30,32)
InChIKeyFIKNZEFYNKNAKF-UHFFFAOYSA-N
MW504.03 g/mol
LogP3.68
Rot. Bonds14

About 3-[3-chloro-4-[3-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methoxy]propoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one

3-[3-chloro-4-[3-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methoxy]propoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 11713115) has the molecular formula C26H34ClN3O5 and a molecular weight of 504.03 g/mol. Its IUPAC name is 3-[3-chloro-4-[3-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methoxy]propoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-chloro-4-[3-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methoxy]propoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID11713115
Molecular FormulaC26H34ClN3O5
Molecular Weight504.03 g/mol
Exact Mass503.22
IUPAC Name3-[3-chloro-4-[3-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methoxy]propoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCC(C)NCC(O)COc1ccc(COCCCOc2ccc(C3=NNC(=O)CC3)cc2Cl)cc1
InChIInChI=1S/C26H34ClN3O5/c1-18(2)28-15-21(31)17-35-22-7-4-19(5-8-22)16-33-12-3-13-34-25-10-6-20(14-23(25)27)24-9-11-26(32)30-29-24/h4-8,10,14,18,21,28,31H,3,9,11-13,15-17H2,1-2H3,(H,30,32)
InChIKeyFIKNZEFYNKNAKF-UHFFFAOYSA-N
XLogP3.68
TPSA101.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.03
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[3-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methoxy]propoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[3-chloro-4-[3-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methoxy]propoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 11713115) is 3-[3-chloro-4-[3-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methoxy]propoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-chloro-4-[3-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methoxy]propoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-chloro-4-[3-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methoxy]propoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one is CC(C)NCC(O)COc1ccc(COCCCOc2ccc(C3=NNC(=O)CC3)cc2Cl)cc1.
What is the InChIKey of 3-[3-chloro-4-[3-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methoxy]propoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is FIKNZEFYNKNAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O5/c1-18(2)28-15-21(31)17-35-22-7-4-19(5-8-22)16-33-12-3-13-34-25-10-6-20(14-23(25)27)24-9-11-26(32)30-29-24/h4-8,10,14,18,21,28,31H,3,9,11-13,15-17H2,1-2H3,(H,30,32).
What are the key properties of 3-[3-chloro-4-[3-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methoxy]propoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[3-chloro-4-[3-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methoxy]propoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 504.03 g/mol, XLogP of 3.68, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[3-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methoxy]propoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 11713115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).