(Z)-1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]-3-(1H-imidazol-2-yl)prop-2-en-1-one

C14H12F2N2O4S — CID 97359147

IUPAC(Z)-1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]-3-(1H-imidazol-2-yl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C\c2ncc[nH]2)ccc1S(=O)(=O)C(F)F
InChIInChI=1S/C14H12F2N2O4S/c1-22-11-8-9(2-4-12(11)23(20,21)14(15)16)10(19)3-5-13-17-6-7-18-13/h2-8,14H,1H3,(H,17,18)/b5-3-
InChIKeyZHKZXTJEMQSZNC-HYXAFXHYSA-N
MW342.32 g/mol
LogP2.31
Rot. Bonds6

About (Z)-1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]-3-(1H-imidazol-2-yl)prop-2-en-1-one

(Z)-1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]-3-(1H-imidazol-2-yl)prop-2-en-1-one (PubChem CID 97359147) has the molecular formula C14H12F2N2O4S and a molecular weight of 342.32 g/mol. Its IUPAC name is (Z)-1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]-3-(1H-imidazol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]-3-(1H-imidazol-2-yl)prop-2-en-1-one
PubChem CID97359147
Molecular FormulaC14H12F2N2O4S
Molecular Weight342.32 g/mol
Exact Mass342.05
IUPAC Name(Z)-1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]-3-(1H-imidazol-2-yl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C\c2ncc[nH]2)ccc1S(=O)(=O)C(F)F
InChIInChI=1S/C14H12F2N2O4S/c1-22-11-8-9(2-4-12(11)23(20,21)14(15)16)10(19)3-5-13-17-6-7-18-13/h2-8,14H,1H3,(H,17,18)/b5-3-
InChIKeyZHKZXTJEMQSZNC-HYXAFXHYSA-N
XLogP2.31
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1H-imidazol-2-yl)-1-phenylprop-2-en-1-one
CID 57095346
(E)-3-(1H-imidazol-2-yl)-1-(4-phenoxyphenyl)prop-2-en-1-one
CID 18782918
(E)-3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one
CID 48923127
4-(1H-imidazol-2-ylmethylsulfamoyl)-3-methoxybenzoic acid
CID 102694997
(E)-1-(3,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947772
3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 3828585
(E)-3-(3-ethoxyphenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one
CID 48923058
(E)-1-(3,4-dimethoxyphenyl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19559414
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
(E)-3-(3,5-dimethoxyphenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 49311921

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]-3-(1H-imidazol-2-yl)prop-2-en-1-one?
The IUPAC name of (Z)-1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]-3-(1H-imidazol-2-yl)prop-2-en-1-one (CID 97359147) is (Z)-1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]-3-(1H-imidazol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]-3-(1H-imidazol-2-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]-3-(1H-imidazol-2-yl)prop-2-en-1-one is COc1cc(C(=O)/C=C\c2ncc[nH]2)ccc1S(=O)(=O)C(F)F.
What is the InChIKey of (Z)-1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]-3-(1H-imidazol-2-yl)prop-2-en-1-one?
The InChIKey is ZHKZXTJEMQSZNC-HYXAFXHYSA-N. The full InChI is InChI=1S/C14H12F2N2O4S/c1-22-11-8-9(2-4-12(11)23(20,21)14(15)16)10(19)3-5-13-17-6-7-18-13/h2-8,14H,1H3,(H,17,18)/b5-3-.
What are the key properties of (Z)-1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]-3-(1H-imidazol-2-yl)prop-2-en-1-one?
(Z)-1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]-3-(1H-imidazol-2-yl)prop-2-en-1-one has a molecular weight of 342.32 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-(difluoromethylsulfonyl)-3-methoxyphenyl]-3-(1H-imidazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 97359147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).