3-[[2-chloro-4-[(Z)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]methyl]benzoate

C23H14ClFNO3- — CID 2219147

IUPAC3-[[2-chloro-4-[(Z)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]methyl]benzoate
SMILESN#C/C(=C\c1ccc(OCc2cccc(C(=O)[O-])c2)c(Cl)c1)c1ccccc1F
InChIInChI=1S/C23H15ClFNO3/c24-20-12-15(10-18(13-26)19-6-1-2-7-21(19)25)8-9-22(20)29-14-16-4-3-5-17(11-16)23(27)28/h1-12H,14H2,(H,27,28)/p-1/b18-10+
InChIKeyHNGFLRBLADBHBJ-VCHYOVAHSA-M
MW406.82 g/mol
LogP4.49
Rot. Bonds6

About 3-[[2-chloro-4-[(Z)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]methyl]benzoate

3-[[2-chloro-4-[(Z)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]methyl]benzoate (PubChem CID 2219147) has the molecular formula C23H14ClFNO3- and a molecular weight of 406.82 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(Z)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Name3-[[2-chloro-4-[(Z)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]methyl]benzoate
PubChem CID2219147
Molecular FormulaC23H14ClFNO3-
Molecular Weight406.82 g/mol
Exact Mass406.07
IUPAC Name3-[[2-chloro-4-[(Z)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]methyl]benzoate
SMILESN#C/C(=C\c1ccc(OCc2cccc(C(=O)[O-])c2)c(Cl)c1)c1ccccc1F
InChIInChI=1S/C23H15ClFNO3/c24-20-12-15(10-18(13-26)19-6-1-2-7-21(19)25)8-9-22(20)29-14-16-4-3-5-17(11-16)23(27)28/h1-12H,14H2,(H,27,28)/p-1/b18-10+
InChIKeyHNGFLRBLADBHBJ-VCHYOVAHSA-M
XLogP4.49
TPSA73.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodophenoxy]methyl]benzoic acid
CID 3997535
(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 124548617
3-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]methyl]benzoate
CID 2271021
3-[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 4665627
(E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 124549676
3-[(2-chloro-4-formylphenoxy)methyl]benzoic acid
CID 883624
2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5133631
3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 5201506
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-chloro-6-fluorobenzoate
CID 39114418
3-[[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]phenoxy]methyl]benzoic acid
CID 126237941
3-chloro-4-[(3-chlorophenyl)methoxy]benzoate
CID 8707027
2-(2-chlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 3466103

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[(Z)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]methyl]benzoate?
The IUPAC name of 3-[[2-chloro-4-[(Z)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]methyl]benzoate (CID 2219147) is 3-[[2-chloro-4-[(Z)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]methyl]benzoate.
What is the SMILES notation for 3-[[2-chloro-4-[(Z)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]methyl]benzoate?
The canonical SMILES for 3-[[2-chloro-4-[(Z)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]methyl]benzoate is N#C/C(=C\c1ccc(OCc2cccc(C(=O)[O-])c2)c(Cl)c1)c1ccccc1F.
What is the InChIKey of 3-[[2-chloro-4-[(Z)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]methyl]benzoate?
The InChIKey is HNGFLRBLADBHBJ-VCHYOVAHSA-M. The full InChI is InChI=1S/C23H15ClFNO3/c24-20-12-15(10-18(13-26)19-6-1-2-7-21(19)25)8-9-22(20)29-14-16-4-3-5-17(11-16)23(27)28/h1-12H,14H2,(H,27,28)/p-1/b18-10+.
What are the key properties of 3-[[2-chloro-4-[(Z)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]methyl]benzoate?
3-[[2-chloro-4-[(Z)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]methyl]benzoate has a molecular weight of 406.82 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[(Z)-2-cyano-2-(2-fluorophenyl)ethenyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 2219147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).