ethyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate

C23H22ClNO4 — CID 43910406

IUPACethyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate
SMILESCCOC(=O)c1cc(NC(=O)C(CC)Oc2cccc3ccccc23)ccc1Cl
InChIInChI=1S/C23H22ClNO4/c1-3-20(29-21-11-7-9-15-8-5-6-10-17(15)21)22(26)25-16-12-13-19(24)18(14-16)23(27)28-4-2/h5-14,20H,3-4H2,1-2H3,(H,25,26)
InChIKeyLJYYACYVRGTIGC-UHFFFAOYSA-N
MW411.89 g/mol
LogP5.47
Rot. Bonds7

About ethyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate

ethyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate (PubChem CID 43910406) has the molecular formula C23H22ClNO4 and a molecular weight of 411.89 g/mol. Its IUPAC name is ethyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate
PubChem CID43910406
Molecular FormulaC23H22ClNO4
Molecular Weight411.89 g/mol
Exact Mass411.12
IUPAC Nameethyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate
SMILESCCOC(=O)c1cc(NC(=O)C(CC)Oc2cccc3ccccc23)ccc1Cl
InChIInChI=1S/C23H22ClNO4/c1-3-20(29-21-11-7-9-15-8-5-6-10-17(15)21)22(26)25-16-12-13-19(24)18(14-16)23(27)28-4-2/h5-14,20H,3-4H2,1-2H3,(H,25,26)
InChIKeyLJYYACYVRGTIGC-UHFFFAOYSA-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

methyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate
CID 43915723
(2R)-N-(3-chloro-4-methylphenyl)-2-naphthalen-1-yloxybutanamide
CID 94018722
ethyl 2-chloro-5-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate
CID 99954884
(2R)-N-(3-acetamidophenyl)-2-naphthalen-1-yloxybutanamide
CID 92671782
(2S)-N-(4-ethylphenyl)-2-naphthalen-1-yloxybutanamide
CID 92683938
(2R)-N-(3,4-dimethoxyphenyl)-2-naphthalen-1-yloxybutanamide
CID 92680294
N-(3-fluorophenyl)-2-naphthalen-1-yloxybutanamide
CID 46770418
(2S)-N-(4-iodophenyl)-2-naphthalen-1-yloxybutanamide
CID 30396463
(2S)-N-(4-bromophenyl)-2-naphthalen-1-yloxybutanamide
CID 30387662
(2R)-N-(2-chlorophenyl)-2-naphthalen-1-yloxybutanamide
CID 94019163
N-(4-chloro-2-methylphenyl)-2-naphthalen-1-yloxybutanamide
CID 132761505
ethyl 3-methyl-4-[[(2S)-2-naphthalen-1-yloxybutanoyl]amino]benzoate
CID 28634266

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate?
The IUPAC name of ethyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate (CID 43910406) is ethyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate.
What is the SMILES notation for ethyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate?
The canonical SMILES for ethyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate is CCOC(=O)c1cc(NC(=O)C(CC)Oc2cccc3ccccc23)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate?
The InChIKey is LJYYACYVRGTIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO4/c1-3-20(29-21-11-7-9-15-8-5-6-10-17(15)21)22(26)25-16-12-13-19(24)18(14-16)23(27)28-4-2/h5-14,20H,3-4H2,1-2H3,(H,25,26).
What are the key properties of ethyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate?
ethyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)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 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate is sourced from PubChem (CID 43910406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).