ethyl 2-[3-[3-(3-benzhydryl-6-oxo-4,5-dihydropyridazin-1-yl)propyl]phenoxy]acetate

C30H32N2O4 — CID 91141404

IUPACethyl 2-[3-[3-(3-benzhydryl-6-oxo-4,5-dihydropyridazin-1-yl)propyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(CCCN2N=C(C(c3ccccc3)c3ccccc3)CCC2=O)c1
InChIInChI=1S/C30H32N2O4/c1-2-35-29(34)22-36-26-17-9-11-23(21-26)12-10-20-32-28(33)19-18-27(31-32)30(24-13-5-3-6-14-24)25-15-7-4-8-16-25/h3-9,11,13-17,21,30H,2,10,12,18-20,22H2,1H3
InChIKeyAPFTVRQMBMXBGY-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.37
Rot. Bonds11

About ethyl 2-[3-[3-(3-benzhydryl-6-oxo-4,5-dihydropyridazin-1-yl)propyl]phenoxy]acetate

ethyl 2-[3-[3-(3-benzhydryl-6-oxo-4,5-dihydropyridazin-1-yl)propyl]phenoxy]acetate (PubChem CID 91141404) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is ethyl 2-[3-[3-(3-benzhydryl-6-oxo-4,5-dihydropyridazin-1-yl)propyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[3-(3-benzhydryl-6-oxo-4,5-dihydropyridazin-1-yl)propyl]phenoxy]acetate
PubChem CID91141404
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Nameethyl 2-[3-[3-(3-benzhydryl-6-oxo-4,5-dihydropyridazin-1-yl)propyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(CCCN2N=C(C(c3ccccc3)c3ccccc3)CCC2=O)c1
InChIInChI=1S/C30H32N2O4/c1-2-35-29(34)22-36-26-17-9-11-23(21-26)12-10-20-32-28(33)19-18-27(31-32)30(24-13-5-3-6-14-24)25-15-7-4-8-16-25/h3-9,11,13-17,21,30H,2,10,12,18-20,22H2,1H3
InChIKeyAPFTVRQMBMXBGY-UHFFFAOYSA-N
XLogP5.37
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetate
CID 59145226
ethyl 2-[3-[3-[3,3-diphenylpropyl-[(E)-3-pyridin-4-ylprop-2-enoyl]amino]propyl]phenoxy]acetate
CID 59145338
ethyl 2-[3-[3-[3,3-diphenylpropyl(3-pyridin-4-ylprop-2-enoyl)amino]propyl]phenoxy]acetate
CID 72528156
ethyl 2-[3-(2-oxopropyl)phenoxy]acetate
CID 59846798
ethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate
CID 91385390
ethyl 2-[3-[3-[3,3-diphenylpropyl(thiophene-3-carbonyl)amino]propyl]phenoxy]acetate
CID 91111483
ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]acetate
CID 91023567
6-benzhydryl-2-[4-[3-(2-cyclobutylidene-2-hydroxyethoxy)phenyl]butyl]pyridazin-3-one
CID 143692726
ethyl 2-[3-(methylaminomethyl)phenoxy]acetate
CID 60882222
ethyl 2-[3-[(2,3-diphenyl-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-5-yl)methyl]phenoxy]acetate
CID 66665337
ethyl 2-[3-[(1S)-1-[(6S)-6-methyl-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenoxy]acetate
CID 66857031
ethyl 4-[3-[2-(3-benzhydryl-6-oxopyridazin-1-yl)ethoxy]phenoxy]butanoate
CID 68535459

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-(3-benzhydryl-6-oxo-4,5-dihydropyridazin-1-yl)propyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[3-(3-benzhydryl-6-oxo-4,5-dihydropyridazin-1-yl)propyl]phenoxy]acetate (CID 91141404) is ethyl 2-[3-[3-(3-benzhydryl-6-oxo-4,5-dihydropyridazin-1-yl)propyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[3-(3-benzhydryl-6-oxo-4,5-dihydropyridazin-1-yl)propyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[3-(3-benzhydryl-6-oxo-4,5-dihydropyridazin-1-yl)propyl]phenoxy]acetate is CCOC(=O)COc1cccc(CCCN2N=C(C(c3ccccc3)c3ccccc3)CCC2=O)c1.
What is the InChIKey of ethyl 2-[3-[3-(3-benzhydryl-6-oxo-4,5-dihydropyridazin-1-yl)propyl]phenoxy]acetate?
The InChIKey is APFTVRQMBMXBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-2-35-29(34)22-36-26-17-9-11-23(21-26)12-10-20-32-28(33)19-18-27(31-32)30(24-13-5-3-6-14-24)25-15-7-4-8-16-25/h3-9,11,13-17,21,30H,2,10,12,18-20,22H2,1H3.
What are the key properties of ethyl 2-[3-[3-(3-benzhydryl-6-oxo-4,5-dihydropyridazin-1-yl)propyl]phenoxy]acetate?
ethyl 2-[3-[3-(3-benzhydryl-6-oxo-4,5-dihydropyridazin-1-yl)propyl]phenoxy]acetate has a molecular weight of 484.60 g/mol, XLogP of 5.37, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[3-(3-benzhydryl-6-oxo-4,5-dihydropyridazin-1-yl)propyl]phenoxy]acetate is sourced from PubChem (CID 91141404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).