[4-(methylamino)phenyl] 4-[(6-acetylnaphthalen-2-yl)oxymethyl]benzoate

C27H23NO4 — CID 20591302

IUPAC[4-(methylamino)phenyl] 4-[(6-acetylnaphthalen-2-yl)oxymethyl]benzoate
SMILESCNc1ccc(OC(=O)c2ccc(COc3ccc4cc(C(C)=O)ccc4c3)cc2)cc1
InChIInChI=1S/C27H23NO4/c1-18(29)21-7-8-23-16-26(12-9-22(23)15-21)31-17-19-3-5-20(6-4-19)27(30)32-25-13-10-24(28-2)11-14-25/h3-16,28H,17H2,1-2H3
InChIKeyLKZNGMSXWCTUEK-UHFFFAOYSA-N
MW425.48 g/mol
LogP5.88
Rot. Bonds7

About [4-(methylamino)phenyl] 4-[(6-acetylnaphthalen-2-yl)oxymethyl]benzoate

[4-(methylamino)phenyl] 4-[(6-acetylnaphthalen-2-yl)oxymethyl]benzoate (PubChem CID 20591302) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is [4-(methylamino)phenyl] 4-[(6-acetylnaphthalen-2-yl)oxymethyl]benzoate.

Molecular Properties

Compound Name[4-(methylamino)phenyl] 4-[(6-acetylnaphthalen-2-yl)oxymethyl]benzoate
PubChem CID20591302
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Name[4-(methylamino)phenyl] 4-[(6-acetylnaphthalen-2-yl)oxymethyl]benzoate
SMILESCNc1ccc(OC(=O)c2ccc(COc3ccc4cc(C(C)=O)ccc4c3)cc2)cc1
InChIInChI=1S/C27H23NO4/c1-18(29)21-7-8-23-16-26(12-9-22(23)15-21)31-17-19-3-5-20(6-4-19)27(30)32-25-13-10-24(28-2)11-14-25/h3-16,28H,17H2,1-2H3
InChIKeyLKZNGMSXWCTUEK-UHFFFAOYSA-N
XLogP5.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-acetylnaphthalen-2-yl) 4-methoxybenzoate
CID 59109365
4-[[4-(methylamino)phenoxy]methyl]benzamide
CID 54908957
(3-acetylphenyl) 4-[(3-methylphenoxy)methyl]benzoate
CID 126187584
1-[4-[[4-[(4-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 10619405
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
(3-acetamidophenyl) 4-[(3-methylphenoxy)methyl]benzoate
CID 3985890
[4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate
CID 59030053
ethyl 4-[(3-acetylphenoxy)methyl]benzoate
CID 925874
(4-acetylphenyl) 3-fluoro-5-(methylamino)benzoate
CID 176947356
(2-acetyl-5-phenylmethoxyphenyl) benzoate
CID 4189871
methyl 4-[(4-acetyl-3-ethylphenoxy)methyl]benzoate
CID 91864413
1-(6-ethylnaphthalen-2-yl)ethanone
CID 23046884

Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)phenyl] 4-[(6-acetylnaphthalen-2-yl)oxymethyl]benzoate?
The IUPAC name of [4-(methylamino)phenyl] 4-[(6-acetylnaphthalen-2-yl)oxymethyl]benzoate (CID 20591302) is [4-(methylamino)phenyl] 4-[(6-acetylnaphthalen-2-yl)oxymethyl]benzoate.
What is the SMILES notation for [4-(methylamino)phenyl] 4-[(6-acetylnaphthalen-2-yl)oxymethyl]benzoate?
The canonical SMILES for [4-(methylamino)phenyl] 4-[(6-acetylnaphthalen-2-yl)oxymethyl]benzoate is CNc1ccc(OC(=O)c2ccc(COc3ccc4cc(C(C)=O)ccc4c3)cc2)cc1.
What is the InChIKey of [4-(methylamino)phenyl] 4-[(6-acetylnaphthalen-2-yl)oxymethyl]benzoate?
The InChIKey is LKZNGMSXWCTUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO4/c1-18(29)21-7-8-23-16-26(12-9-22(23)15-21)31-17-19-3-5-20(6-4-19)27(30)32-25-13-10-24(28-2)11-14-25/h3-16,28H,17H2,1-2H3.
What are the key properties of [4-(methylamino)phenyl] 4-[(6-acetylnaphthalen-2-yl)oxymethyl]benzoate?
[4-(methylamino)phenyl] 4-[(6-acetylnaphthalen-2-yl)oxymethyl]benzoate has a molecular weight of 425.48 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)phenyl] 4-[(6-acetylnaphthalen-2-yl)oxymethyl]benzoate is sourced from PubChem (CID 20591302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).