1-hydroxy-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)penta-1,4-dien-3-one

C18H15NO4S — CID 71835130

IUPAC1-hydroxy-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)penta-1,4-dien-3-one
SMILESCSc1ccc(C=CC(=O)C=C(O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H15NO4S/c1-24-17-10-3-13(4-11-17)2-9-16(20)12-18(21)14-5-7-15(8-6-14)19(22)23/h2-12,21H,1H3
InChIKeyUCJHEFCYWYSGRO-UHFFFAOYSA-N
MW341.39 g/mol
LogP4.50
Rot. Bonds6

About 1-hydroxy-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)penta-1,4-dien-3-one

1-hydroxy-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)penta-1,4-dien-3-one (PubChem CID 71835130) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is 1-hydroxy-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name1-hydroxy-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)penta-1,4-dien-3-one
PubChem CID71835130
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Name1-hydroxy-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)penta-1,4-dien-3-one
SMILESCSc1ccc(C=CC(=O)C=C(O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H15NO4S/c1-24-17-10-3-13(4-11-17)2-9-16(20)12-18(21)14-5-7-15(8-6-14)19(22)23/h2-12,21H,1H3
InChIKeyUCJHEFCYWYSGRO-UHFFFAOYSA-N
XLogP4.50
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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

S-methyl (2Z,4E)-3-hydroxy-5-(4-nitrophenyl)penta-2,4-dienethioate
CID 135542417
(E)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 26619338
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid
CID 3730066
4-hydroxy-4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 911021
4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 71363247
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
(Z)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid
CID 163361789
5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-nitrophenyl)hepta-1,4,6-trien-3-one
CID 175836037
4-(4-methylsulfanylphenyl)but-3-en-2-one
CID 54442603

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)penta-1,4-dien-3-one?
The IUPAC name of 1-hydroxy-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)penta-1,4-dien-3-one (CID 71835130) is 1-hydroxy-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)penta-1,4-dien-3-one.
What is the SMILES notation for 1-hydroxy-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)penta-1,4-dien-3-one?
The canonical SMILES for 1-hydroxy-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)penta-1,4-dien-3-one is CSc1ccc(C=CC(=O)C=C(O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-hydroxy-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)penta-1,4-dien-3-one?
The InChIKey is UCJHEFCYWYSGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c1-24-17-10-3-13(4-11-17)2-9-16(20)12-18(21)14-5-7-15(8-6-14)19(22)23/h2-12,21H,1H3.
What are the key properties of 1-hydroxy-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)penta-1,4-dien-3-one?
1-hydroxy-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)penta-1,4-dien-3-one has a molecular weight of 341.39 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 71835130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).