methyl 5-acetyl-2-anilino-4-phenoxybenzoate

C22H19NO4 — CID 11089732

IUPACmethyl 5-acetyl-2-anilino-4-phenoxybenzoate
SMILESCOC(=O)c1cc(C(C)=O)c(Oc2ccccc2)cc1Nc1ccccc1
InChIInChI=1S/C22H19NO4/c1-15(24)18-13-19(22(25)26-2)20(23-16-9-5-3-6-10-16)14-21(18)27-17-11-7-4-8-12-17/h3-14,23H,1-2H3
InChIKeyNUIDVLYCQIMERX-UHFFFAOYSA-N
MW361.40 g/mol
LogP5.21
Rot. Bonds6

About methyl 5-acetyl-2-anilino-4-phenoxybenzoate

methyl 5-acetyl-2-anilino-4-phenoxybenzoate (PubChem CID 11089732) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is methyl 5-acetyl-2-anilino-4-phenoxybenzoate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-anilino-4-phenoxybenzoate
PubChem CID11089732
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Namemethyl 5-acetyl-2-anilino-4-phenoxybenzoate
SMILESCOC(=O)c1cc(C(C)=O)c(Oc2ccccc2)cc1Nc1ccccc1
InChIInChI=1S/C22H19NO4/c1-15(24)18-13-19(22(25)26-2)20(23-16-9-5-3-6-10-16)14-21(18)27-17-11-7-4-8-12-17/h3-14,23H,1-2H3
InChIKeyNUIDVLYCQIMERX-UHFFFAOYSA-N
XLogP5.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.40
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-anilino-4,5-dimethoxybenzoate
CID 71428699
dimethyl 2-anilino-5-methylbenzene-1,4-dicarboxylate
CID 59019297
dimethyl 2-phenoxybenzene-1,4-dicarboxylate
CID 23436153
methyl 4-anilinopyridine-3-carboxylate
CID 119016910
methyl 3-anilinopyridine-4-carboxylate
CID 14221935
methyl 5-amino-2-phenoxybenzoate
CID 23019285
methyl 3-acetylazulene-1-carboxylate
CID 11241652
dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate
CID 21058668
methyl 2-methoxy-5-phenoxybenzoate
CID 82552164
methyl 2-[(2-phenoxyphenyl)carbamoylamino]benzoate
CID 108992330
methyl 3-amino-4-(4-phenoxyanilino)benzoate
CID 100629896
methyl 4-phenoxy-2-(propan-2-ylamino)benzoate
CID 72725192

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-anilino-4-phenoxybenzoate?
The IUPAC name of methyl 5-acetyl-2-anilino-4-phenoxybenzoate (CID 11089732) is methyl 5-acetyl-2-anilino-4-phenoxybenzoate.
What is the SMILES notation for methyl 5-acetyl-2-anilino-4-phenoxybenzoate?
The canonical SMILES for methyl 5-acetyl-2-anilino-4-phenoxybenzoate is COC(=O)c1cc(C(C)=O)c(Oc2ccccc2)cc1Nc1ccccc1.
What is the InChIKey of methyl 5-acetyl-2-anilino-4-phenoxybenzoate?
The InChIKey is NUIDVLYCQIMERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c1-15(24)18-13-19(22(25)26-2)20(23-16-9-5-3-6-10-16)14-21(18)27-17-11-7-4-8-12-17/h3-14,23H,1-2H3.
What are the key properties of methyl 5-acetyl-2-anilino-4-phenoxybenzoate?
methyl 5-acetyl-2-anilino-4-phenoxybenzoate has a molecular weight of 361.40 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-anilino-4-phenoxybenzoate is sourced from PubChem (CID 11089732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).