2-(5-benzhydryl-2-oxo-1-pyridinyl)acetaldehyde;3-[3-(methylaminomethyl)phenoxy]prop-1-en-2-ol

C31H32N2O4 — CID 143692652

IUPAC2-(5-benzhydryl-2-oxo-1-pyridinyl)acetaldehyde;3-[3-(methylaminomethyl)phenoxy]prop-1-en-2-ol
SMILESC=C(O)COc1cccc(CNC)c1.O=CCn1cc(C(c2ccccc2)c2ccccc2)ccc1=O
InChIInChI=1S/C20H17NO2.C11H15NO2/c22-14-13-21-15-18(11-12-19(21)23)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-9(13)8-14-11-5-3-4-10(6-11)7-12-2/h1-12,14-15,20H,13H2;3-6,12-13H,1,7-8H2,2H3
InChIKeyYHQRLASPHSWSOH-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.08
Rot. Bonds10

About 2-(5-benzhydryl-2-oxo-1-pyridinyl)acetaldehyde;3-[3-(methylaminomethyl)phenoxy]prop-1-en-2-ol

2-(5-benzhydryl-2-oxo-1-pyridinyl)acetaldehyde;3-[3-(methylaminomethyl)phenoxy]prop-1-en-2-ol (PubChem CID 143692652) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-(5-benzhydryl-2-oxo-1-pyridinyl)acetaldehyde;3-[3-(methylaminomethyl)phenoxy]prop-1-en-2-ol.

Molecular Properties

Compound Name2-(5-benzhydryl-2-oxo-1-pyridinyl)acetaldehyde;3-[3-(methylaminomethyl)phenoxy]prop-1-en-2-ol
PubChem CID143692652
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name2-(5-benzhydryl-2-oxo-1-pyridinyl)acetaldehyde;3-[3-(methylaminomethyl)phenoxy]prop-1-en-2-ol
SMILESC=C(O)COc1cccc(CNC)c1.O=CCn1cc(C(c2ccccc2)c2ccccc2)ccc1=O
InChIInChI=1S/C20H17NO2.C11H15NO2/c22-14-13-21-15-18(11-12-19(21)23)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-9(13)8-14-11-5-3-4-10(6-11)7-12-2/h1-12,14-15,20H,13H2;3-6,12-13H,1,7-8H2,2H3
InChIKeyYHQRLASPHSWSOH-UHFFFAOYSA-N
XLogP5.08
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3-{3-[5-(diphenylmethyl)-2-oxo-1(2H)-pyridinyl]propyl}phenoxy)acetic acid
CID 24961406
N-[[3-(2-methoxyethoxy)phenyl]methyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 55801059
(E)-N-[[3-[3-(methylamino)propoxy]phenyl]methyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 21322773
N-(1,2-diphenylethyl)-3-(3-heptoxyphenyl)prop-2-enamide
CID 54040170
N-[[3-[3-(methylamino)propoxy]phenyl]methyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 54105063
2-[3-[4-(5-Benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetic acid
CID 59145219
2-[3-[[2-(5-Benzhydryl-2-oxo-1-pyridinyl)ethylamino]methyl]phenoxy]acetic acid
CID 59145222
Ethyl 2-[3-[[[2-(5-benzhydryl-2-oxo-1-pyridinyl)acetyl]amino]methyl]phenoxy]acetate
CID 59145237
2-[3-[[[2-(5-Benzhydryl-2-oxo-1-pyridinyl)acetyl]amino]methyl]phenoxy]acetic acid
CID 59145264
2-[3-[2-(5-Benzhydryl-2-oxo-1-pyridinyl)ethylcarbamoyl]phenoxy]acetic acid
CID 59145266
2-[3-[[Acetyl-[2-(5-benzhydryl-2-oxo-1-pyridinyl)ethyl]amino]methyl]phenoxy]acetic acid
CID 59145299
2-[3-[[2-(5-Benzhydryl-2-oxo-1-pyridinyl)ethyl-methylamino]methyl]phenoxy]acetic acid
CID 59145374

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzhydryl-2-oxo-1-pyridinyl)acetaldehyde;3-[3-(methylaminomethyl)phenoxy]prop-1-en-2-ol?
The IUPAC name of 2-(5-benzhydryl-2-oxo-1-pyridinyl)acetaldehyde;3-[3-(methylaminomethyl)phenoxy]prop-1-en-2-ol (CID 143692652) is 2-(5-benzhydryl-2-oxo-1-pyridinyl)acetaldehyde;3-[3-(methylaminomethyl)phenoxy]prop-1-en-2-ol.
What is the SMILES notation for 2-(5-benzhydryl-2-oxo-1-pyridinyl)acetaldehyde;3-[3-(methylaminomethyl)phenoxy]prop-1-en-2-ol?
The canonical SMILES for 2-(5-benzhydryl-2-oxo-1-pyridinyl)acetaldehyde;3-[3-(methylaminomethyl)phenoxy]prop-1-en-2-ol is C=C(O)COc1cccc(CNC)c1.O=CCn1cc(C(c2ccccc2)c2ccccc2)ccc1=O.
What is the InChIKey of 2-(5-benzhydryl-2-oxo-1-pyridinyl)acetaldehyde;3-[3-(methylaminomethyl)phenoxy]prop-1-en-2-ol?
The InChIKey is YHQRLASPHSWSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO2.C11H15NO2/c22-14-13-21-15-18(11-12-19(21)23)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-9(13)8-14-11-5-3-4-10(6-11)7-12-2/h1-12,14-15,20H,13H2;3-6,12-13H,1,7-8H2,2H3.
What are the key properties of 2-(5-benzhydryl-2-oxo-1-pyridinyl)acetaldehyde;3-[3-(methylaminomethyl)phenoxy]prop-1-en-2-ol?
2-(5-benzhydryl-2-oxo-1-pyridinyl)acetaldehyde;3-[3-(methylaminomethyl)phenoxy]prop-1-en-2-ol has a molecular weight of 496.61 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzhydryl-2-oxo-1-pyridinyl)acetaldehyde;3-[3-(methylaminomethyl)phenoxy]prop-1-en-2-ol is sourced from PubChem (CID 143692652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).