3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide

C19H20FNO5S — CID 68946173

IUPAC3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide
SMILESCCOc1ccc(C=C(C(N)=O)S(=O)(=O)Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C19H20FNO5S/c1-3-26-16-9-6-14(10-17(16)25-2)11-18(19(21)22)27(23,24)12-13-4-7-15(20)8-5-13/h4-11H,3,12H2,1-2H3,(H2,21,22)
InChIKeyKAMRJOBJAANQKE-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.67
Rot. Bonds8

About 3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide

3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide (PubChem CID 68946173) has the molecular formula C19H20FNO5S and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide
PubChem CID68946173
Molecular FormulaC19H20FNO5S
Molecular Weight393.44 g/mol
Exact Mass393.10
IUPAC Name3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide
SMILESCCOc1ccc(C=C(C(N)=O)S(=O)(=O)Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C19H20FNO5S/c1-3-26-16-9-6-14(10-17(16)25-2)11-18(19(21)22)27(23,24)12-13-4-7-15(20)8-5-13/h4-11H,3,12H2,1-2H3,(H2,21,22)
InChIKeyKAMRJOBJAANQKE-UHFFFAOYSA-N
XLogP2.67
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.67
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

2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 91199805
3-(4-bromophenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide
CID 68942058
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83951988
(E)-2-[(4-methoxy-3-nitrophenyl)methylsulfonyl]-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 87630917
3-(4-ethoxy-3-methoxyphenyl)-2-fluoroprop-2-enoic acid
CID 79726801
(E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 2677651
3-(4-ethoxy-3-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 76856794
1-(4-bromophenyl)-3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
CID 68543508
1-(4-ethoxy-3-methoxyphenyl)-N-[(4-fluorophenyl)methoxy]methanimine
CID 76856065
(4-ethoxy-3-methoxyphenyl)methyl 5-fluoro-2-methoxybenzoate
CID 78837074
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253446
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6062149

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide?
The IUPAC name of 3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide (CID 68946173) is 3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide.
What is the SMILES notation for 3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide?
The canonical SMILES for 3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide is CCOc1ccc(C=C(C(N)=O)S(=O)(=O)Cc2ccc(F)cc2)cc1OC.
What is the InChIKey of 3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide?
The InChIKey is KAMRJOBJAANQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO5S/c1-3-26-16-9-6-14(10-17(16)25-2)11-18(19(21)22)27(23,24)12-13-4-7-15(20)8-5-13/h4-11H,3,12H2,1-2H3,(H2,21,22).
What are the key properties of 3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide?
3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide has a molecular weight of 393.44 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfonyl]prop-2-enamide is sourced from PubChem (CID 68946173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).