ethyl 3-chloro-4-[[(2R)-2-naphthalen-2-yloxybutanoyl]amino]benzoate

C23H22ClNO4 — CID 93486347

IUPACethyl 3-chloro-4-[[(2R)-2-naphthalen-2-yloxybutanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](CC)Oc2ccc3ccccc3c2)c(Cl)c1
InChIInChI=1S/C23H22ClNO4/c1-3-21(29-18-11-9-15-7-5-6-8-16(15)13-18)22(26)25-20-12-10-17(14-19(20)24)23(27)28-4-2/h5-14,21H,3-4H2,1-2H3,(H,25,26)/t21-/m1/s1
InChIKeyWIBCPIPJKVLZBM-OAQYLSRUSA-N
MW411.89 g/mol
LogP5.47
Rot. Bonds7

About ethyl 3-chloro-4-[[(2R)-2-naphthalen-2-yloxybutanoyl]amino]benzoate

ethyl 3-chloro-4-[[(2R)-2-naphthalen-2-yloxybutanoyl]amino]benzoate (PubChem CID 93486347) has the molecular formula C23H22ClNO4 and a molecular weight of 411.89 g/mol. Its IUPAC name is ethyl 3-chloro-4-[[(2R)-2-naphthalen-2-yloxybutanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-[[(2R)-2-naphthalen-2-yloxybutanoyl]amino]benzoate
PubChem CID93486347
Molecular FormulaC23H22ClNO4
Molecular Weight411.89 g/mol
Exact Mass411.12
IUPAC Nameethyl 3-chloro-4-[[(2R)-2-naphthalen-2-yloxybutanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](CC)Oc2ccc3ccccc3c2)c(Cl)c1
InChIInChI=1S/C23H22ClNO4/c1-3-21(29-18-11-9-15-7-5-6-8-16(15)13-18)22(26)25-20-12-10-17(14-19(20)24)23(27)28-4-2/h5-14,21H,3-4H2,1-2H3,(H,25,26)/t21-/m1/s1
InChIKeyWIBCPIPJKVLZBM-OAQYLSRUSA-N
XLogP5.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-methyl-4-(2-naphthalen-2-yloxybutanoylamino)benzoate
CID 46771780
dimethyl 2-(2-naphthalen-2-yloxybutanoylamino)benzene-1,4-dicarboxylate
CID 43915556
N-(2,4-dimethylphenyl)-2-naphthalen-2-yloxybutanamide
CID 53284433
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-naphthalen-2-yloxybutanamide
CID 28565176
ethyl 3-chloro-4-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate
CID 99957135
ethyl 3-methyl-4-[[(2S)-2-naphthalen-1-yloxybutanoyl]amino]benzoate
CID 28634266
(2S)-N-(3-chloro-4-methylphenyl)-2-naphthalen-2-yloxybutanamide
CID 94016054
methyl 4-(2-naphthalen-2-yloxybutanoylamino)benzoate
CID 43904604
methyl 4-[[(2R)-2-naphthalen-2-yloxybutanoyl]amino]benzoate
CID 30382427
(2S)-N-(2,3-dimethylphenyl)-2-naphthalen-2-yloxybutanamide
CID 93486668
2-[[(2S)-2-naphthalen-2-yloxybutanoyl]amino]benzamide
CID 92675284
ethyl 4-benzamido-3-chlorobenzoate
CID 28634288

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-[[(2R)-2-naphthalen-2-yloxybutanoyl]amino]benzoate?
The IUPAC name of ethyl 3-chloro-4-[[(2R)-2-naphthalen-2-yloxybutanoyl]amino]benzoate (CID 93486347) is ethyl 3-chloro-4-[[(2R)-2-naphthalen-2-yloxybutanoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-chloro-4-[[(2R)-2-naphthalen-2-yloxybutanoyl]amino]benzoate?
The canonical SMILES for ethyl 3-chloro-4-[[(2R)-2-naphthalen-2-yloxybutanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H](CC)Oc2ccc3ccccc3c2)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-[[(2R)-2-naphthalen-2-yloxybutanoyl]amino]benzoate?
The InChIKey is WIBCPIPJKVLZBM-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22ClNO4/c1-3-21(29-18-11-9-15-7-5-6-8-16(15)13-18)22(26)25-20-12-10-17(14-19(20)24)23(27)28-4-2/h5-14,21H,3-4H2,1-2H3,(H,25,26)/t21-/m1/s1.
What are the key properties of ethyl 3-chloro-4-[[(2R)-2-naphthalen-2-yloxybutanoyl]amino]benzoate?
ethyl 3-chloro-4-[[(2R)-2-naphthalen-2-yloxybutanoyl]amino]benzoate has a molecular weight of 411.89 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-[[(2R)-2-naphthalen-2-yloxybutanoyl]amino]benzoate is sourced from PubChem (CID 93486347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).