(5-acetyl-2-methoxyphenyl)methyl 2-(2-cyanophenyl)benzoate

C24H19NO4 — CID 8701894

IUPAC(5-acetyl-2-methoxyphenyl)methyl 2-(2-cyanophenyl)benzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1ccccc1-c1ccccc1C#N
InChIInChI=1S/C24H19NO4/c1-16(26)17-11-12-23(28-2)19(13-17)15-29-24(27)22-10-6-5-9-21(22)20-8-4-3-7-18(20)14-25/h3-13H,15H2,1-2H3
InChIKeyVVISTVKUMPVDHC-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.79
Rot. Bonds6

About (5-acetyl-2-methoxyphenyl)methyl 2-(2-cyanophenyl)benzoate

(5-acetyl-2-methoxyphenyl)methyl 2-(2-cyanophenyl)benzoate (PubChem CID 8701894) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 2-(2-cyanophenyl)benzoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 2-(2-cyanophenyl)benzoate
PubChem CID8701894
Molecular FormulaC24H19NO4
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 2-(2-cyanophenyl)benzoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1ccccc1-c1ccccc1C#N
InChIInChI=1S/C24H19NO4/c1-16(26)17-11-12-23(28-2)19(13-17)15-29-24(27)22-10-6-5-9-21(22)20-8-4-3-7-18(20)14-25/h3-13H,15H2,1-2H3
InChIKeyVVISTVKUMPVDHC-UHFFFAOYSA-N
XLogP4.79
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl 3-cyanobenzoate
CID 7454549
(2-cyanophenyl)methyl 2-methoxybenzoate
CID 2640366
(5-acetyl-2-methoxyphenyl)methyl 2,3-dimethylbenzoate
CID 2425031
(5-acetyl-2-methoxyphenyl)methyl 2,3-dichlorobenzoate
CID 2693177
2-oxopropyl 2-(2-cyanophenyl)benzoate
CID 7520288
(5-acetyl-2-methoxyphenyl)methyl 5-chloro-2-hydroxybenzoate
CID 2602816
(5-acetyl-2-methoxyphenyl)methyl 1-methylindole-3-carboxylate
CID 46822526
(5-acetyl-2-methoxyphenyl)methyl 2-hydroxy-5-methoxybenzoate
CID 7429918
(2,4-dichlorophenyl)methyl 2-(2-cyanophenyl)benzoate
CID 7520296
(2-cyanophenyl)methyl 2,4-dimethoxybenzoate
CID 9203493
(5-acetyl-2-methoxyphenyl)methyl pyridine-4-carboxylate
CID 2626045
(5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235428

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2-(2-cyanophenyl)benzoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 2-(2-cyanophenyl)benzoate (CID 8701894) is (5-acetyl-2-methoxyphenyl)methyl 2-(2-cyanophenyl)benzoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 2-(2-cyanophenyl)benzoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 2-(2-cyanophenyl)benzoate is COc1ccc(C(C)=O)cc1COC(=O)c1ccccc1-c1ccccc1C#N.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 2-(2-cyanophenyl)benzoate?
The InChIKey is VVISTVKUMPVDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4/c1-16(26)17-11-12-23(28-2)19(13-17)15-29-24(27)22-10-6-5-9-21(22)20-8-4-3-7-18(20)14-25/h3-13H,15H2,1-2H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 2-(2-cyanophenyl)benzoate?
(5-acetyl-2-methoxyphenyl)methyl 2-(2-cyanophenyl)benzoate has a molecular weight of 385.42 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 2-(2-cyanophenyl)benzoate is sourced from PubChem (CID 8701894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).