4-[[2-(benzhydrylideneamino)-4-pyridinyl]-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzonitrile

C35H25N3O3 — CID 168740789

IUPAC4-[[2-(benzhydrylideneamino)-4-pyridinyl]-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzonitrile
SMILESN#Cc1ccc(C(Oc2ccc3c(c2)OCCC3=O)c2ccnc(N=C(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C35H25N3O3/c36-23-24-11-13-27(14-12-24)35(41-29-15-16-30-31(39)18-20-40-32(30)22-29)28-17-19-37-33(21-28)38-34(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-17,19,21-22,35H,18,20H2
InChIKeyQXOWXMDHFVZEHB-UHFFFAOYSA-N
MW535.60 g/mol
LogP7.26
Rot. Bonds7

About 4-[[2-(benzhydrylideneamino)-4-pyridinyl]-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzonitrile

4-[[2-(benzhydrylideneamino)-4-pyridinyl]-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzonitrile (PubChem CID 168740789) has the molecular formula C35H25N3O3 and a molecular weight of 535.60 g/mol. Its IUPAC name is 4-[[2-(benzhydrylideneamino)-4-pyridinyl]-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(benzhydrylideneamino)-4-pyridinyl]-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzonitrile
PubChem CID168740789
Molecular FormulaC35H25N3O3
Molecular Weight535.60 g/mol
Exact Mass535.19
IUPAC Name4-[[2-(benzhydrylideneamino)-4-pyridinyl]-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzonitrile
SMILESN#Cc1ccc(C(Oc2ccc3c(c2)OCCC3=O)c2ccnc(N=C(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C35H25N3O3/c36-23-24-11-13-27(14-12-24)35(41-29-15-16-30-31(39)18-20-40-32(30)22-29)28-17-19-37-33(21-28)38-34(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-17,19,21-22,35H,18,20H2
InChIKeyQXOWXMDHFVZEHB-UHFFFAOYSA-N
XLogP7.26
TPSA84.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[2-(benzhydrylideneamino)-4-pyridinyl]-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzonitrile with MolForge

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Related Compounds

4-[(R)-(4-oxo-6-phenyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile
CID 175856879
4-[(R)-(3-fluoro-4-pyridinyl)-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzonitrile
CID 175856874
4-[(R)-(6-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile
CID 175856798
7-[[4-[(4-methoxyphenyl)methoxy]phenyl]-pyridin-4-ylmethoxy]-2,3-dihydrochromen-4-one
CID 156870991
4-[(R)-(4-oxo-8-propan-2-yl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile
CID 175856887
4-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy-pyridin-4-ylmethyl]benzonitrile
CID 156871187
4-[[2-[(4-oxo-6-propan-2-yl-2,3-dihydrochromen-7-yl)oxy]-4-pyridinyl]methyl]benzonitrile
CID 156871188
4-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]butanoic acid
CID 142606333
7-[(1S,3Z,5E)-6-hydroxy-2-methylidene-1-pyridin-4-ylhepta-3,5-dienoxy]-2,3-dihydrochromen-4-one
CID 170181649
benzamide;4-oxo-7-(pyridin-4-ylmethoxy)-2,3-dihydrochromene-5-carbonitrile
CID 156871230
4-[(8-methyl-4-oxo-2,3-dihydrochromen-7-yl)oxy-(1-oxidopyridin-1-ium-2-yl)methyl]benzonitrile
CID 156870927
4-[(S)-[(3R)-3-methyl-4-oxo-2,3-dihydrochromen-7-yl]oxy-pyridin-4-ylmethyl]benzamide
CID 156871240

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(benzhydrylideneamino)-4-pyridinyl]-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzonitrile?
The IUPAC name of 4-[[2-(benzhydrylideneamino)-4-pyridinyl]-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzonitrile (CID 168740789) is 4-[[2-(benzhydrylideneamino)-4-pyridinyl]-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-(benzhydrylideneamino)-4-pyridinyl]-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzonitrile?
The canonical SMILES for 4-[[2-(benzhydrylideneamino)-4-pyridinyl]-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzonitrile is N#Cc1ccc(C(Oc2ccc3c(c2)OCCC3=O)c2ccnc(N=C(c3ccccc3)c3ccccc3)c2)cc1.
What is the InChIKey of 4-[[2-(benzhydrylideneamino)-4-pyridinyl]-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzonitrile?
The InChIKey is QXOWXMDHFVZEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N3O3/c36-23-24-11-13-27(14-12-24)35(41-29-15-16-30-31(39)18-20-40-32(30)22-29)28-17-19-37-33(21-28)38-34(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-17,19,21-22,35H,18,20H2.
What are the key properties of 4-[[2-(benzhydrylideneamino)-4-pyridinyl]-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzonitrile?
4-[[2-(benzhydrylideneamino)-4-pyridinyl]-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzonitrile has a molecular weight of 535.60 g/mol, XLogP of 7.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(benzhydrylideneamino)-4-pyridinyl]-[(4-oxo-2,3-dihydrochromen-7-yl)oxy]methyl]benzonitrile is sourced from PubChem (CID 168740789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).