ethyl 3-methyl-4-(2-naphthalen-2-yloxybutanoylamino)benzoate

C24H25NO4 — CID 46771780

IUPACethyl 3-methyl-4-(2-naphthalen-2-yloxybutanoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)Oc2ccc3ccccc3c2)c(C)c1
InChIInChI=1S/C24H25NO4/c1-4-22(29-20-12-10-17-8-6-7-9-18(17)15-20)23(26)25-21-13-11-19(14-16(21)3)24(27)28-5-2/h6-15,22H,4-5H2,1-3H3,(H,25,26)
InChIKeyYBGTXCUCGSEMEV-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.12
Rot. Bonds7

About ethyl 3-methyl-4-(2-naphthalen-2-yloxybutanoylamino)benzoate

ethyl 3-methyl-4-(2-naphthalen-2-yloxybutanoylamino)benzoate (PubChem CID 46771780) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl 3-methyl-4-(2-naphthalen-2-yloxybutanoylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-(2-naphthalen-2-yloxybutanoylamino)benzoate
PubChem CID46771780
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Nameethyl 3-methyl-4-(2-naphthalen-2-yloxybutanoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)Oc2ccc3ccccc3c2)c(C)c1
InChIInChI=1S/C24H25NO4/c1-4-22(29-20-12-10-17-8-6-7-9-18(17)15-20)23(26)25-21-13-11-19(14-16(21)3)24(27)28-5-2/h6-15,22H,4-5H2,1-3H3,(H,25,26)
InChIKeyYBGTXCUCGSEMEV-UHFFFAOYSA-N
XLogP5.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-chloro-4-[[(2R)-2-naphthalen-2-yloxybutanoyl]amino]benzoate
CID 93486347
N-(2,4-dimethylphenyl)-2-naphthalen-2-yloxybutanamide
CID 53284433
ethyl 3-methyl-4-[[(2S)-2-naphthalen-1-yloxybutanoyl]amino]benzoate
CID 28634266
3-methyl-4-(2-phenoxybutanoylamino)benzoic acid
CID 17342639
ethyl 4-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-3-methylbenzoate
CID 28569462
dimethyl 2-(2-naphthalen-2-yloxybutanoylamino)benzene-1,4-dicarboxylate
CID 43915556
(2S)-N-(2,3-dimethylphenyl)-2-naphthalen-2-yloxybutanamide
CID 93486668
2-[[(2S)-2-naphthalen-2-yloxybutanoyl]amino]benzamide
CID 92675284
methyl 4-[[(2R)-2-naphthalen-2-yloxybutanoyl]amino]benzoate
CID 30382427
methyl 4-(2-naphthalen-2-yloxybutanoylamino)benzoate
CID 43904604
(2R)-2-naphthalen-2-yloxy-N-(2,4,6-trimethylphenyl)butanamide
CID 28635759
(2S)-N-(2,4-dimethoxyphenyl)-2-naphthalen-2-yloxybutanamide
CID 94020229

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-(2-naphthalen-2-yloxybutanoylamino)benzoate?
The IUPAC name of ethyl 3-methyl-4-(2-naphthalen-2-yloxybutanoylamino)benzoate (CID 46771780) is ethyl 3-methyl-4-(2-naphthalen-2-yloxybutanoylamino)benzoate.
What is the SMILES notation for ethyl 3-methyl-4-(2-naphthalen-2-yloxybutanoylamino)benzoate?
The canonical SMILES for ethyl 3-methyl-4-(2-naphthalen-2-yloxybutanoylamino)benzoate is CCOC(=O)c1ccc(NC(=O)C(CC)Oc2ccc3ccccc3c2)c(C)c1.
What is the InChIKey of ethyl 3-methyl-4-(2-naphthalen-2-yloxybutanoylamino)benzoate?
The InChIKey is YBGTXCUCGSEMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-4-22(29-20-12-10-17-8-6-7-9-18(17)15-20)23(26)25-21-13-11-19(14-16(21)3)24(27)28-5-2/h6-15,22H,4-5H2,1-3H3,(H,25,26).
What are the key properties of ethyl 3-methyl-4-(2-naphthalen-2-yloxybutanoylamino)benzoate?
ethyl 3-methyl-4-(2-naphthalen-2-yloxybutanoylamino)benzoate has a molecular weight of 391.47 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-(2-naphthalen-2-yloxybutanoylamino)benzoate is sourced from PubChem (CID 46771780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).