(E)-2-(2-fluorobenzoyl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile

C22H16FNO3S — CID 9337488

IUPAC(E)-2-(2-fluorobenzoyl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)c2ccccc2F)ccc1OCc1cccs1
InChIInChI=1S/C22H16FNO3S/c1-26-21-12-15(8-9-20(21)27-14-17-5-4-10-28-17)11-16(13-24)22(25)18-6-2-3-7-19(18)23/h2-12H,14H2,1H3/b16-11+
InChIKeyIXWVIONVHVHFMF-LFIBNONCSA-N
MW393.44 g/mol
LogP5.26
Rot. Bonds7

About (E)-2-(2-fluorobenzoyl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile

(E)-2-(2-fluorobenzoyl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile (PubChem CID 9337488) has the molecular formula C22H16FNO3S and a molecular weight of 393.44 g/mol. Its IUPAC name is (E)-2-(2-fluorobenzoyl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2-fluorobenzoyl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile
PubChem CID9337488
Molecular FormulaC22H16FNO3S
Molecular Weight393.44 g/mol
Exact Mass393.08
IUPAC Name(E)-2-(2-fluorobenzoyl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)c2ccccc2F)ccc1OCc1cccs1
InChIInChI=1S/C22H16FNO3S/c1-26-21-12-15(8-9-20(21)27-14-17-5-4-10-28-17)11-16(13-24)22(25)18-6-2-3-7-19(18)23/h2-12H,14H2,1H3/b16-11+
InChIKeyIXWVIONVHVHFMF-LFIBNONCSA-N
XLogP5.26
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337141
tert-butyl [4-[(E)-2-cyano-3-(2-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] carbonate
CID 9337111
(E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336292
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 21381862
(E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 124549676
(E)-2-(2-fluorophenyl)-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 124548966
(E)-2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile
CID 21231282
(E)-3-(4-ethoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337040
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337285
2-thiophen-2-ylethyl 2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 54457878
(E)-2-(2-fluorobenzoyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 9337235
2-cyano-3-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]prop-2-enoic acid
CID 4159163

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-fluorobenzoyl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(2-fluorobenzoyl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile (CID 9337488) is (E)-2-(2-fluorobenzoyl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(2-fluorobenzoyl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(2-fluorobenzoyl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile is COc1cc(/C=C(\C#N)C(=O)c2ccccc2F)ccc1OCc1cccs1.
What is the InChIKey of (E)-2-(2-fluorobenzoyl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile?
The InChIKey is IXWVIONVHVHFMF-LFIBNONCSA-N. The full InChI is InChI=1S/C22H16FNO3S/c1-26-21-12-15(8-9-20(21)27-14-17-5-4-10-28-17)11-16(13-24)22(25)18-6-2-3-7-19(18)23/h2-12H,14H2,1H3/b16-11+.
What are the key properties of (E)-2-(2-fluorobenzoyl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile?
(E)-2-(2-fluorobenzoyl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile has a molecular weight of 393.44 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-fluorobenzoyl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 9337488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).