2-(N-acetyl-2,5-dimethoxyanilino)-5-propan-2-yloxybenzoic acid

C20H23NO6 — CID 70457820

IUPAC2-(N-acetyl-2,5-dimethoxyanilino)-5-propan-2-yloxybenzoic acid
SMILESCOc1ccc(OC)c(N(C(C)=O)c2ccc(OC(C)C)cc2C(=O)O)c1
InChIInChI=1S/C20H23NO6/c1-12(2)27-15-6-8-17(16(10-15)20(23)24)21(13(3)22)18-11-14(25-4)7-9-19(18)26-5/h6-12H,1-5H3,(H,23,24)
InChIKeyDPRXJOQRAMTFRU-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.87
Rot. Bonds7

About 2-(N-acetyl-2,5-dimethoxyanilino)-5-propan-2-yloxybenzoic acid

2-(N-acetyl-2,5-dimethoxyanilino)-5-propan-2-yloxybenzoic acid (PubChem CID 70457820) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-(N-acetyl-2,5-dimethoxyanilino)-5-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name2-(N-acetyl-2,5-dimethoxyanilino)-5-propan-2-yloxybenzoic acid
PubChem CID70457820
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name2-(N-acetyl-2,5-dimethoxyanilino)-5-propan-2-yloxybenzoic acid
SMILESCOc1ccc(OC)c(N(C(C)=O)c2ccc(OC(C)C)cc2C(=O)O)c1
InChIInChI=1S/C20H23NO6/c1-12(2)27-15-6-8-17(16(10-15)20(23)24)21(13(3)22)18-11-14(25-4)7-9-19(18)26-5/h6-12H,1-5H3,(H,23,24)
InChIKeyDPRXJOQRAMTFRU-UHFFFAOYSA-N
XLogP3.87
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2,5-dimethoxyphenyl)-propan-2-ylcarbamic acid
CID 57363242
(2R)-2-(2,5-dimethoxy-N-methylanilino)propanoic acid
CID 125041871
2-(2,5-dimethoxy-N-methylanilino)propanoic acid
CID 117041801
2,5-dimethoxy-N-(4-propan-2-yloxyphenyl)benzamide
CID 110761096
N-(2,4-dimethoxyphenyl)-N-phenylacetamide
CID 101328675
2-(N-acetyl-2,5-dimethoxyanilino)-N-(1-phenylethyl)acetamide
CID 113174532
2-ethoxy-5-propan-2-yloxybenzoic acid
CID 152600647
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
N-(2,5-dimethoxyphenyl)-N-methyl-2-sulfanylacetamide
CID 115167004
5-methoxy-2-[1-(methylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43267774
methyl 4-(2-methoxy-5-propan-2-yloxyphenyl)-4-oxobutanoate
CID 82553026

Frequently Asked Questions

What is the IUPAC name of 2-(N-acetyl-2,5-dimethoxyanilino)-5-propan-2-yloxybenzoic acid?
The IUPAC name of 2-(N-acetyl-2,5-dimethoxyanilino)-5-propan-2-yloxybenzoic acid (CID 70457820) is 2-(N-acetyl-2,5-dimethoxyanilino)-5-propan-2-yloxybenzoic acid.
What is the SMILES notation for 2-(N-acetyl-2,5-dimethoxyanilino)-5-propan-2-yloxybenzoic acid?
The canonical SMILES for 2-(N-acetyl-2,5-dimethoxyanilino)-5-propan-2-yloxybenzoic acid is COc1ccc(OC)c(N(C(C)=O)c2ccc(OC(C)C)cc2C(=O)O)c1.
What is the InChIKey of 2-(N-acetyl-2,5-dimethoxyanilino)-5-propan-2-yloxybenzoic acid?
The InChIKey is DPRXJOQRAMTFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6/c1-12(2)27-15-6-8-17(16(10-15)20(23)24)21(13(3)22)18-11-14(25-4)7-9-19(18)26-5/h6-12H,1-5H3,(H,23,24).
What are the key properties of 2-(N-acetyl-2,5-dimethoxyanilino)-5-propan-2-yloxybenzoic acid?
2-(N-acetyl-2,5-dimethoxyanilino)-5-propan-2-yloxybenzoic acid has a molecular weight of 373.41 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-acetyl-2,5-dimethoxyanilino)-5-propan-2-yloxybenzoic acid is sourced from PubChem (CID 70457820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).