1-(3-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one

C23H19NO4S — CID 5186805

IUPAC1-(3-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
SMILESCOc1cccc(C(=O)C=Cc2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H19NO4S/c1-16-6-10-20(11-7-16)29-23-13-9-17(14-21(23)24(26)27)8-12-22(25)18-4-3-5-19(15-18)28-2/h3-15H,1-2H3
InChIKeyTZYSDJJQYRYSJF-UHFFFAOYSA-N
MW405.48 g/mol
LogP5.96
Rot. Bonds7

About 1-(3-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one

1-(3-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one (PubChem CID 5186805) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
PubChem CID5186805
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Name1-(3-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
SMILESCOc1cccc(C(=O)C=Cc2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H19NO4S/c1-16-6-10-20(11-7-16)29-23-13-9-17(14-21(23)24(26)27)8-12-22(25)18-4-3-5-19(15-18)28-2/h3-15H,1-2H3
InChIKeyTZYSDJJQYRYSJF-UHFFFAOYSA-N
XLogP5.96
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-hydroxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 3334638
(E)-3-(4-hydroxy-3-nitrophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6214615
1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383
(E)-1-(3-methoxyphenyl)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 6917360
3-[4-(4-tert-butylphenoxy)-3-nitrophenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 4000036
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-(4-methoxyphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 11539474
4-methoxy-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4535834
3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4058928
(E)-2-cyano-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide
CID 6032535
3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2795411
2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
CID 3528254
(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542727

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The IUPAC name of 1-(3-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one (CID 5186805) is 1-(3-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one is COc1cccc(C(=O)C=Cc2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The InChIKey is TZYSDJJQYRYSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4S/c1-16-6-10-20(11-7-16)29-23-13-9-17(14-21(23)24(26)27)8-12-22(25)18-4-3-5-19(15-18)28-2/h3-15H,1-2H3.
What are the key properties of 1-(3-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
1-(3-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one has a molecular weight of 405.48 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one is sourced from PubChem (CID 5186805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).