3-(benzhydrylideneamino)-6-naphthalen-1-yl-4-propylpyran-2-one

C31H25NO2 — CID 102166780

IUPAC3-(benzhydrylideneamino)-6-naphthalen-1-yl-4-propylpyran-2-one
SMILESCCCc1cc(-c2cccc3ccccc23)oc(=O)c1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H25NO2/c1-2-12-25-21-28(27-20-11-18-22-13-9-10-19-26(22)27)34-31(33)30(25)32-29(23-14-5-3-6-15-23)24-16-7-4-8-17-24/h3-11,13-21H,2,12H2,1H3
InChIKeyXSHOFROOHDSBEY-UHFFFAOYSA-N
MW443.55 g/mol
LogP7.58
Rot. Bonds6

About 3-(benzhydrylideneamino)-6-naphthalen-1-yl-4-propylpyran-2-one

3-(benzhydrylideneamino)-6-naphthalen-1-yl-4-propylpyran-2-one (PubChem CID 102166780) has the molecular formula C31H25NO2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3-(benzhydrylideneamino)-6-naphthalen-1-yl-4-propylpyran-2-one.

Molecular Properties

Compound Name3-(benzhydrylideneamino)-6-naphthalen-1-yl-4-propylpyran-2-one
PubChem CID102166780
Molecular FormulaC31H25NO2
Molecular Weight443.55 g/mol
Exact Mass443.19
IUPAC Name3-(benzhydrylideneamino)-6-naphthalen-1-yl-4-propylpyran-2-one
SMILESCCCc1cc(-c2cccc3ccccc23)oc(=O)c1N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H25NO2/c1-2-12-25-21-28(27-20-11-18-22-13-9-10-19-26(22)27)34-31(33)30(25)32-29(23-14-5-3-6-15-23)24-16-7-4-8-17-24/h3-11,13-21H,2,12H2,1H3
InChIKeyXSHOFROOHDSBEY-UHFFFAOYSA-N
XLogP7.58
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-naphthalen-1-ylisochromen-1-one
CID 46868593
3-hydroxy-6-naphthalen-1-yl-4-phenylsulfanylpyran-2-one
CID 86231779
ethane;3-(2-ethyl-3-propylphenyl)-7-hydroxyisochromen-1-one
CID 144930610
2-ethyl-4-propylnaphthalen-1-ol
CID 19868304
3-(4-methylbenzoyl)-6-phenyl-4-propylpyran-2-one
CID 56931655
3-(4-bromobenzoyl)-6-phenyl-4-propylpyran-2-one
CID 56931658
5-naphthalen-1-ylfuran-2-carboxylic acid
CID 43332928
2-propyl-3,1-benzoxazin-4-one
CID 823661
methanamine;1-propylnaphthalene
CID 174438724
3-[(2-chlorophenyl)methylideneamino]-4-pentyl-6-phenylpyran-2-one
CID 177426845
tetrakis(1-naphthalen-1-ylnaphthalene);tetrahydrochloride
CID 173126408
1-naphthalen-1-ylnaphthalene;tetrahydrochloride
CID 68981096

Frequently Asked Questions

What is the IUPAC name of 3-(benzhydrylideneamino)-6-naphthalen-1-yl-4-propylpyran-2-one?
The IUPAC name of 3-(benzhydrylideneamino)-6-naphthalen-1-yl-4-propylpyran-2-one (CID 102166780) is 3-(benzhydrylideneamino)-6-naphthalen-1-yl-4-propylpyran-2-one.
What is the SMILES notation for 3-(benzhydrylideneamino)-6-naphthalen-1-yl-4-propylpyran-2-one?
The canonical SMILES for 3-(benzhydrylideneamino)-6-naphthalen-1-yl-4-propylpyran-2-one is CCCc1cc(-c2cccc3ccccc23)oc(=O)c1N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(benzhydrylideneamino)-6-naphthalen-1-yl-4-propylpyran-2-one?
The InChIKey is XSHOFROOHDSBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO2/c1-2-12-25-21-28(27-20-11-18-22-13-9-10-19-26(22)27)34-31(33)30(25)32-29(23-14-5-3-6-15-23)24-16-7-4-8-17-24/h3-11,13-21H,2,12H2,1H3.
What are the key properties of 3-(benzhydrylideneamino)-6-naphthalen-1-yl-4-propylpyran-2-one?
3-(benzhydrylideneamino)-6-naphthalen-1-yl-4-propylpyran-2-one has a molecular weight of 443.55 g/mol, XLogP of 7.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzhydrylideneamino)-6-naphthalen-1-yl-4-propylpyran-2-one is sourced from PubChem (CID 102166780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).