7-[(3-nitrophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one

C28H20N2O5S — CID 23644940

IUPAC7-[(3-nitrophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
SMILESO=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3cccc([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C28H20N2O5S/c31-27-24-10-9-23(34-17-20-5-4-8-22(15-20)30(32)33)16-25(24)35-28(26(27)21-6-2-1-3-7-21)36-18-19-11-13-29-14-12-19/h1-16H,17-18H2
InChIKeyOLLLPKCZZWSPEN-UHFFFAOYSA-N
MW496.54 g/mol
LogP6.63
Rot. Bonds8

About 7-[(3-nitrophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one

7-[(3-nitrophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one (PubChem CID 23644940) has the molecular formula C28H20N2O5S and a molecular weight of 496.54 g/mol. Its IUPAC name is 7-[(3-nitrophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one.

Molecular Properties

Compound Name7-[(3-nitrophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
PubChem CID23644940
Molecular FormulaC28H20N2O5S
Molecular Weight496.54 g/mol
Exact Mass496.11
IUPAC Name7-[(3-nitrophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
SMILESO=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3cccc([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C28H20N2O5S/c31-27-24-10-9-23(34-17-20-5-4-8-22(15-20)30(32)33)16-25(24)35-28(26(27)21-6-2-1-3-7-21)36-18-19-11-13-29-14-12-19/h1-16H,17-18H2
InChIKeyOLLLPKCZZWSPEN-UHFFFAOYSA-N
XLogP6.63
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.54
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-7-(pyridin-2-ylmethoxy)-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one
CID 23644952
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787
7-[(3,4-dichlorophenyl)methoxy]-2-methyl-3-phenylchromen-4-one
CID 5025590
2-methyl-7-[(5-nitro-2-pyridinyl)oxy]-3-phenylchromen-4-one
CID 31255910
6-[(3-nitrophenyl)methoxy]-1,3-benzoxathiol-2-one
CID 166637419
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
3-[(3-nitrophenyl)methoxy]acridine-9-carboxylic acid
CID 22114771
7-[(3-methoxyphenyl)methoxy]-4-methyl-3-phenylchromen-2-one
CID 44963511
1-[(3-fluorophenoxy)methyl]-3-nitrobenzene
CID 60628017
methyl 2-methyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate
CID 700014
4-[(3-nitrophenoxy)methyl]pyridine-2-carboxylic acid
CID 63884784

Frequently Asked Questions

What is the IUPAC name of 7-[(3-nitrophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The IUPAC name of 7-[(3-nitrophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one (CID 23644940) is 7-[(3-nitrophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one.
What is the SMILES notation for 7-[(3-nitrophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The canonical SMILES for 7-[(3-nitrophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one is O=c1c(-c2ccccc2)c(SCc2ccncc2)oc2cc(OCc3cccc([N+](=O)[O-])c3)ccc12.
What is the InChIKey of 7-[(3-nitrophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
The InChIKey is OLLLPKCZZWSPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O5S/c31-27-24-10-9-23(34-17-20-5-4-8-22(15-20)30(32)33)16-25(24)35-28(26(27)21-6-2-1-3-7-21)36-18-19-11-13-29-14-12-19/h1-16H,17-18H2.
What are the key properties of 7-[(3-nitrophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one?
7-[(3-nitrophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one has a molecular weight of 496.54 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-nitrophenyl)methoxy]-3-phenyl-2-(pyridin-4-ylmethylsulfanyl)chromen-4-one is sourced from PubChem (CID 23644940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).