(2S)-2-[3-[4-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)butyl]phenoxy]propanoic acid

C30H30N2O4 — CID 68980712

IUPAC(2S)-2-[3-[4-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)butyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1cccc(CCCCc2cc(=O)[nH]nc2C(c2ccccc2)c2ccccc2)c1)C(=O)O
InChIInChI=1S/C30H30N2O4/c1-21(30(34)35)36-26-18-10-12-22(19-26)11-8-9-17-25-20-27(33)31-32-29(25)28(23-13-4-2-5-14-23)24-15-6-3-7-16-24/h2-7,10,12-16,18-21,28H,8-9,11,17H2,1H3,(H,31,33)(H,34,35)/t21-/m0/s1
InChIKeyKBDBYGOYNUTISP-NRFANRHFSA-N
MW482.58 g/mol
LogP5.37
Rot. Bonds11

About (2S)-2-[3-[4-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)butyl]phenoxy]propanoic acid

(2S)-2-[3-[4-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)butyl]phenoxy]propanoic acid (PubChem CID 68980712) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is (2S)-2-[3-[4-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)butyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[4-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)butyl]phenoxy]propanoic acid
PubChem CID68980712
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name(2S)-2-[3-[4-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)butyl]phenoxy]propanoic acid
SMILESC[C@H](Oc1cccc(CCCCc2cc(=O)[nH]nc2C(c2ccccc2)c2ccccc2)c1)C(=O)O
InChIInChI=1S/C30H30N2O4/c1-21(30(34)35)36-26-18-10-12-22(19-26)11-8-9-17-25-20-27(33)31-32-29(25)28(23-13-4-2-5-14-23)24-15-6-3-7-16-24/h2-7,10,12-16,18-21,28H,8-9,11,17H2,1H3,(H,31,33)(H,34,35)/t21-/m0/s1
InChIKeyKBDBYGOYNUTISP-NRFANRHFSA-N
XLogP5.37
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenoxy]acetic acid
CID 68982071
3-[3-[3-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)propyl]phenyl]propanoic acid
CID 91608665
4-[3-[2-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)ethoxy]phenoxy]butanoic acid
CID 68982209
(2S)-2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]propanoic acid
CID 59145329
(2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid
CID 87488117
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
2-[3-[[1,3-benzoxazol-2-yl(3-phenylpropyl)amino]methyl]phenoxy]propanoic acid
CID 11743418
2-phenoxypropanoic acid;hydrofluoride
CID 161153787
6-benzhydryl-2-[4-[3-(2-cyclobutylidene-2-hydroxyethoxy)phenyl]butyl]pyridazin-3-one
CID 143692726
(2R)-4-(3-methoxyphenyl)-2-phenylbutanoic acid
CID 95561857
ethyl 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetate
CID 59145226
1-(chloromethyl)-3-(1-phenylethoxy)benzene
CID 175182456

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)butyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[3-[4-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)butyl]phenoxy]propanoic acid (CID 68980712) is (2S)-2-[3-[4-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)butyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[4-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)butyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[3-[4-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)butyl]phenoxy]propanoic acid is C[C@H](Oc1cccc(CCCCc2cc(=O)[nH]nc2C(c2ccccc2)c2ccccc2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[3-[4-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)butyl]phenoxy]propanoic acid?
The InChIKey is KBDBYGOYNUTISP-NRFANRHFSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-21(30(34)35)36-26-18-10-12-22(19-26)11-8-9-17-25-20-27(33)31-32-29(25)28(23-13-4-2-5-14-23)24-15-6-3-7-16-24/h2-7,10,12-16,18-21,28H,8-9,11,17H2,1H3,(H,31,33)(H,34,35)/t21-/m0/s1.
What are the key properties of (2S)-2-[3-[4-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)butyl]phenoxy]propanoic acid?
(2S)-2-[3-[4-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)butyl]phenoxy]propanoic acid has a molecular weight of 482.58 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[4-(3-benzhydryl-6-oxo-1H-pyridazin-4-yl)butyl]phenoxy]propanoic acid is sourced from PubChem (CID 68980712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).