3-[4-[2-[[3-(3-anilinophenoxy)-2-hydroxypropyl]amino]ethoxy]-3-(1λ3-iodacyclopropen-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one

C29H31IN4O4 — CID 143236974

IUPAC3-[4-[2-[[3-(3-anilinophenoxy)-2-hydroxypropyl]amino]ethoxy]-3-(1λ3-iodacyclopropen-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(c2ccc(OCCNCC(O)COc3cccc(Nc4ccccc4)c3)c(C3=IC3)c2)=NN1
InChIInChI=1S/C29H31IN4O4/c35-23(19-38-24-8-4-7-22(16-24)32-21-5-2-1-3-6-21)18-31-13-14-37-28-11-9-20(15-25(28)26-17-30-26)27-10-12-29(36)34-33-27/h1-9,11,15-16,23,31-32,35H,10,12-14,17-19H2,(H,34,36)
InChIKeySYTUSPCSDUJJTC-UHFFFAOYSA-N
MW626.50 g/mol
LogP3.96
Rot. Bonds13

About 3-[4-[2-[[3-(3-anilinophenoxy)-2-hydroxypropyl]amino]ethoxy]-3-(1λ3-iodacyclopropen-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one

3-[4-[2-[[3-(3-anilinophenoxy)-2-hydroxypropyl]amino]ethoxy]-3-(1λ3-iodacyclopropen-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 143236974) has the molecular formula C29H31IN4O4 and a molecular weight of 626.50 g/mol. Its IUPAC name is 3-[4-[2-[[3-(3-anilinophenoxy)-2-hydroxypropyl]amino]ethoxy]-3-(1λ3-iodacyclopropen-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-[2-[[3-(3-anilinophenoxy)-2-hydroxypropyl]amino]ethoxy]-3-(1λ3-iodacyclopropen-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID143236974
Molecular FormulaC29H31IN4O4
Molecular Weight626.50 g/mol
Exact Mass626.14
IUPAC Name3-[4-[2-[[3-(3-anilinophenoxy)-2-hydroxypropyl]amino]ethoxy]-3-(1λ3-iodacyclopropen-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(c2ccc(OCCNCC(O)COc3cccc(Nc4ccccc4)c3)c(C3=IC3)c2)=NN1
InChIInChI=1S/C29H31IN4O4/c35-23(19-38-24-8-4-7-22(16-24)32-21-5-2-1-3-6-21)18-31-13-14-37-28-11-9-20(15-25(28)26-17-30-26)27-10-12-29(36)34-33-27/h1-9,11,15-16,23,31-32,35H,10,12-14,17-19H2,(H,34,36)
InChIKeySYTUSPCSDUJJTC-UHFFFAOYSA-N
XLogP3.96
TPSA104.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.50
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[3-(3-anilinophenoxy)-2-hydroxypropyl]amino]ethoxy]-3-(1λ3-iodacyclopropen-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-[2-[[3-(3-anilinophenoxy)-2-hydroxypropyl]amino]ethoxy]-3-(1λ3-iodacyclopropen-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 143236974) is 3-[4-[2-[[3-(3-anilinophenoxy)-2-hydroxypropyl]amino]ethoxy]-3-(1λ3-iodacyclopropen-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-[2-[[3-(3-anilinophenoxy)-2-hydroxypropyl]amino]ethoxy]-3-(1λ3-iodacyclopropen-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-[2-[[3-(3-anilinophenoxy)-2-hydroxypropyl]amino]ethoxy]-3-(1λ3-iodacyclopropen-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(c2ccc(OCCNCC(O)COc3cccc(Nc4ccccc4)c3)c(C3=IC3)c2)=NN1.
What is the InChIKey of 3-[4-[2-[[3-(3-anilinophenoxy)-2-hydroxypropyl]amino]ethoxy]-3-(1λ3-iodacyclopropen-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is SYTUSPCSDUJJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31IN4O4/c35-23(19-38-24-8-4-7-22(16-24)32-21-5-2-1-3-6-21)18-31-13-14-37-28-11-9-20(15-25(28)26-17-30-26)27-10-12-29(36)34-33-27/h1-9,11,15-16,23,31-32,35H,10,12-14,17-19H2,(H,34,36).
What are the key properties of 3-[4-[2-[[3-(3-anilinophenoxy)-2-hydroxypropyl]amino]ethoxy]-3-(1λ3-iodacyclopropen-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[4-[2-[[3-(3-anilinophenoxy)-2-hydroxypropyl]amino]ethoxy]-3-(1λ3-iodacyclopropen-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 626.50 g/mol, XLogP of 3.96, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[3-(3-anilinophenoxy)-2-hydroxypropyl]amino]ethoxy]-3-(1λ3-iodacyclopropen-2-yl)phenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 143236974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).