[4-(2-cyanophenyl)phenyl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate

C23H18FNO3 — CID 46511422

IUPAC[4-(2-cyanophenyl)phenyl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCc2ccc(-c3ccccc3C#N)cc2)cc1F
InChIInChI=1S/C23H18FNO3/c1-27-22-11-8-17(12-21(22)24)13-23(26)28-15-16-6-9-18(10-7-16)20-5-3-2-4-19(20)14-25/h2-12H,13,15H2,1H3
InChIKeyKNRQVZBSTDTITH-UHFFFAOYSA-N
MW375.40 g/mol
LogP4.66
Rot. Bonds6

About [4-(2-cyanophenyl)phenyl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate

[4-(2-cyanophenyl)phenyl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate (PubChem CID 46511422) has the molecular formula C23H18FNO3 and a molecular weight of 375.40 g/mol. Its IUPAC name is [4-(2-cyanophenyl)phenyl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[4-(2-cyanophenyl)phenyl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate
PubChem CID46511422
Molecular FormulaC23H18FNO3
Molecular Weight375.40 g/mol
Exact Mass375.13
IUPAC Name[4-(2-cyanophenyl)phenyl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCc2ccc(-c3ccccc3C#N)cc2)cc1F
InChIInChI=1S/C23H18FNO3/c1-27-22-11-8-17(12-21(22)24)13-23(26)28-15-16-6-9-18(10-7-16)20-5-3-2-4-19(20)14-25/h2-12H,13,15H2,1H3
InChIKeyKNRQVZBSTDTITH-UHFFFAOYSA-N
XLogP4.66
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-cyanophenyl)phenyl]methyl 2-(2-methoxyphenoxy)acetate
CID 31118216
[4-(2-cyanophenyl)phenyl]methyl 2,3,4-trimethoxybenzoate
CID 30290785
[4-(2-cyanophenyl)phenyl]methyl 2-[(2-methoxybenzoyl)amino]acetate
CID 31119853
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667408
(2-nitrophenyl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667161
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8666836
[2-oxo-2-(2-phenylanilino)ethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667150
[4-(2-cyanophenyl)phenyl]methyl 2-[(4-methoxybenzoyl)amino]acetate
CID 31117812
(3-fluoro-4-methoxyphenyl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 7832652
(3-fluoro-4-methoxyphenyl)methyl 2-aminoacetate
CID 94256668
(2-phenyl-1,3-thiazol-4-yl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 46609834
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyanophenyl)phenyl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate?
The IUPAC name of [4-(2-cyanophenyl)phenyl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate (CID 46511422) is [4-(2-cyanophenyl)phenyl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate.
What is the SMILES notation for [4-(2-cyanophenyl)phenyl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate?
The canonical SMILES for [4-(2-cyanophenyl)phenyl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate is COc1ccc(CC(=O)OCc2ccc(-c3ccccc3C#N)cc2)cc1F.
What is the InChIKey of [4-(2-cyanophenyl)phenyl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate?
The InChIKey is KNRQVZBSTDTITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO3/c1-27-22-11-8-17(12-21(22)24)13-23(26)28-15-16-6-9-18(10-7-16)20-5-3-2-4-19(20)14-25/h2-12H,13,15H2,1H3.
What are the key properties of [4-(2-cyanophenyl)phenyl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate?
[4-(2-cyanophenyl)phenyl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate has a molecular weight of 375.40 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyanophenyl)phenyl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate is sourced from PubChem (CID 46511422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).