1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one

C17H13F2NO5S — CID 76878234

IUPAC1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C=Cc2ccc(O)c([N+](=O)[O-])c2)ccc1SC(F)F
InChIInChI=1S/C17H13F2NO5S/c1-25-15-9-11(4-7-16(15)26-17(18)19)13(21)5-2-10-3-6-14(22)12(8-10)20(23)24/h2-9,17,22H,1H3
InChIKeyJIIXROQQEWQNRW-UHFFFAOYSA-N
MW381.36 g/mol
LogP4.52
Rot. Bonds7

About 1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one

1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one (PubChem CID 76878234) has the molecular formula C17H13F2NO5S and a molecular weight of 381.36 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
PubChem CID76878234
Molecular FormulaC17H13F2NO5S
Molecular Weight381.36 g/mol
Exact Mass381.05
IUPAC Name1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C=Cc2ccc(O)c([N+](=O)[O-])c2)ccc1SC(F)F
InChIInChI=1S/C17H13F2NO5S/c1-25-15-9-11(4-7-16(15)26-17(18)19)13(21)5-2-10-3-6-14(22)12(8-10)20(23)24/h2-9,17,22H,1H3
InChIKeyJIIXROQQEWQNRW-UHFFFAOYSA-N
XLogP4.52
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-4-methylsulfanylphenyl)-3-[4-(methylamino)-3-nitrophenyl]prop-2-en-1-one
CID 78905963
4-[(E)-3-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-oxoprop-1-enyl]benzonitrile
CID 60603826
(E)-3-(4-hydroxy-3-nitrophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6214615
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]prop-2-en-1-one
CID 76878224
3-(4-hydroxy-3-nitrophenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 78574200
(E)-1-(4-chloro-3-nitrophenyl)-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 60603947
(E)-3-(4-hydroxy-3-nitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 9040214
1-(4-bromophenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 4815851
(E)-1-(3,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 7515317
3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 75923429
(E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
CID 5287289
(E)-3-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24582970

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one (CID 76878234) is 1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one is COc1cc(C(=O)C=Cc2ccc(O)c([N+](=O)[O-])c2)ccc1SC(F)F.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one?
The InChIKey is JIIXROQQEWQNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO5S/c1-25-15-9-11(4-7-16(15)26-17(18)19)13(21)5-2-10-3-6-14(22)12(8-10)20(23)24/h2-9,17,22H,1H3.
What are the key properties of 1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one?
1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one has a molecular weight of 381.36 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 76878234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).