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

C22H17NO4S — CID 3334638

IUPAC1-(4-hydroxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
SMILESCc1ccc(Sc2ccc(C=CC(=O)c3ccc(O)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H17NO4S/c1-15-2-10-19(11-3-15)28-22-13-5-16(14-20(22)23(26)27)4-12-21(25)17-6-8-18(24)9-7-17/h2-14,24H,1H3
InChIKeyLCQMVKXTJFXYEE-UHFFFAOYSA-N
MW391.45 g/mol
LogP5.66
Rot. Bonds6

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

1-(4-hydroxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one (PubChem CID 3334638) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
PubChem CID3334638
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Name1-(4-hydroxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
SMILESCc1ccc(Sc2ccc(C=CC(=O)c3ccc(O)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H17NO4S/c1-15-2-10-19(11-3-15)28-22-13-5-16(14-20(22)23(26)27)4-12-21(25)17-6-8-18(24)9-7-17/h2-14,24H,1H3
InChIKeyLCQMVKXTJFXYEE-UHFFFAOYSA-N
XLogP5.66
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.45
LogP ≤ 55.66
H-Bond Donors ≤ 51
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-(3-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one
CID 5186805
1-(4-hydroxyphenyl)-3-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]prop-2-en-1-one
CID 3978982
3-(4-hydroxy-3-nitrophenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 78574200
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol
CID 67040361
2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
CID 3528254
4-(4-methyl-2-nitrophenyl)sulfanylbenzamide
CID 67249721
(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351
2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]quinoline-4-carboxylic acid
CID 6216959
3-methyl-N-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4058928
N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 26584159
4-hydroxy-2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-5-nitro-1H-pyrimidin-6-one
CID 126354425

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The IUPAC name of 1-(4-hydroxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one (CID 3334638) is 1-(4-hydroxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-hydroxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-hydroxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one is Cc1ccc(Sc2ccc(C=CC(=O)c3ccc(O)cc3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-hydroxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
The InChIKey is LCQMVKXTJFXYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4S/c1-15-2-10-19(11-3-15)28-22-13-5-16(14-20(22)23(26)27)4-12-21(25)17-6-8-18(24)9-7-17/h2-14,24H,1H3.
What are the key properties of 1-(4-hydroxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one?
1-(4-hydroxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one has a molecular weight of 391.45 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-en-1-one is sourced from PubChem (CID 3334638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).