(3-acetamidophenyl) 4-[(3-methylphenoxy)methyl]benzoate

C23H21NO4 — CID 3985890

IUPAC(3-acetamidophenyl) 4-[(3-methylphenoxy)methyl]benzoate
SMILESCC(=O)Nc1cccc(OC(=O)c2ccc(COc3cccc(C)c3)cc2)c1
InChIInChI=1S/C23H21NO4/c1-16-5-3-7-21(13-16)27-15-18-9-11-19(12-10-18)23(26)28-22-8-4-6-20(14-22)24-17(2)25/h3-14H,15H2,1-2H3,(H,24,25)
InChIKeyNLVQPKZBAIBCAI-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.75
Rot. Bonds6

About (3-acetamidophenyl) 4-[(3-methylphenoxy)methyl]benzoate

(3-acetamidophenyl) 4-[(3-methylphenoxy)methyl]benzoate (PubChem CID 3985890) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is (3-acetamidophenyl) 4-[(3-methylphenoxy)methyl]benzoate.

Molecular Properties

Compound Name(3-acetamidophenyl) 4-[(3-methylphenoxy)methyl]benzoate
PubChem CID3985890
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name(3-acetamidophenyl) 4-[(3-methylphenoxy)methyl]benzoate
SMILESCC(=O)Nc1cccc(OC(=O)c2ccc(COc3cccc(C)c3)cc2)c1
InChIInChI=1S/C23H21NO4/c1-16-5-3-7-21(13-16)27-15-18-9-11-19(12-10-18)23(26)28-22-8-4-6-20(14-22)24-17(2)25/h3-14H,15H2,1-2H3,(H,24,25)
InChIKeyNLVQPKZBAIBCAI-UHFFFAOYSA-N
XLogP4.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-acetylphenyl) 4-[(3-methylphenoxy)methyl]benzoate
CID 126187584
4-[(3-acetamidophenoxy)methyl]benzoic acid
CID 28829525
(3-acetamidophenyl) 3-ethoxybenzoate
CID 780025
N-[3-[(2,5-dimethylphenyl)methoxy]phenyl]acetamide
CID 7698442
[3-(propanoylamino)phenyl] 3-methylbenzoate
CID 17073233
N-[4-[2-(3-methylphenoxy)acetyl]phenyl]acetamide
CID 167959701
(3-methylphenyl) N-(3-ethoxyphenyl)carbamate
CID 56690131
(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 23011970
N-[4-[(3-methylphenyl)methoxy]phenyl]acetamide
CID 8522252
(3-acetylphenyl) 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126184010
3-[(3,4-dichlorophenyl)methoxy]-N-(3-methylphenyl)benzamide
CID 8814570
ethyl 4-[(3-acetylphenoxy)methyl]benzoate
CID 925874

Frequently Asked Questions

What is the IUPAC name of (3-acetamidophenyl) 4-[(3-methylphenoxy)methyl]benzoate?
The IUPAC name of (3-acetamidophenyl) 4-[(3-methylphenoxy)methyl]benzoate (CID 3985890) is (3-acetamidophenyl) 4-[(3-methylphenoxy)methyl]benzoate.
What is the SMILES notation for (3-acetamidophenyl) 4-[(3-methylphenoxy)methyl]benzoate?
The canonical SMILES for (3-acetamidophenyl) 4-[(3-methylphenoxy)methyl]benzoate is CC(=O)Nc1cccc(OC(=O)c2ccc(COc3cccc(C)c3)cc2)c1.
What is the InChIKey of (3-acetamidophenyl) 4-[(3-methylphenoxy)methyl]benzoate?
The InChIKey is NLVQPKZBAIBCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-16-5-3-7-21(13-16)27-15-18-9-11-19(12-10-18)23(26)28-22-8-4-6-20(14-22)24-17(2)25/h3-14H,15H2,1-2H3,(H,24,25).
What are the key properties of (3-acetamidophenyl) 4-[(3-methylphenoxy)methyl]benzoate?
(3-acetamidophenyl) 4-[(3-methylphenoxy)methyl]benzoate has a molecular weight of 375.42 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamidophenyl) 4-[(3-methylphenoxy)methyl]benzoate is sourced from PubChem (CID 3985890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).