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

C22H20ClNO4 — CID 43915723

IUPACmethyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate
SMILESCCC(Oc1cccc2ccccc12)C(=O)Nc1ccc(Cl)c(C(=O)OC)c1
InChIInChI=1S/C22H20ClNO4/c1-3-19(28-20-10-6-8-14-7-4-5-9-16(14)20)21(25)24-15-11-12-18(23)17(13-15)22(26)27-2/h4-13,19H,3H2,1-2H3,(H,24,25)
InChIKeyFOVNBVUHOCXXNH-UHFFFAOYSA-N
MW397.86 g/mol
LogP5.08
Rot. Bonds6

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

methyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate (PubChem CID 43915723) has the molecular formula C22H20ClNO4 and a molecular weight of 397.86 g/mol. Its IUPAC name is methyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate
PubChem CID43915723
Molecular FormulaC22H20ClNO4
Molecular Weight397.86 g/mol
Exact Mass397.11
IUPAC Namemethyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate
SMILESCCC(Oc1cccc2ccccc12)C(=O)Nc1ccc(Cl)c(C(=O)OC)c1
InChIInChI=1S/C22H20ClNO4/c1-3-19(28-20-10-6-8-14-7-4-5-9-16(14)20)21(25)24-15-11-12-18(23)17(13-15)22(26)27-2/h4-13,19H,3H2,1-2H3,(H,24,25)
InChIKeyFOVNBVUHOCXXNH-UHFFFAOYSA-N
XLogP5.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.86
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate
CID 43910406
(2R)-N-(3-chloro-4-methylphenyl)-2-naphthalen-1-yloxybutanamide
CID 94018722
methyl 2-chloro-5-[[(2R)-2-phenoxybutanoyl]amino]benzoate
CID 40747377
(2R)-N-(3,4-dimethoxyphenyl)-2-naphthalen-1-yloxybutanamide
CID 92680294
(2R)-N-(3-acetamidophenyl)-2-naphthalen-1-yloxybutanamide
CID 92671782
(2S)-N-(4-ethylphenyl)-2-naphthalen-1-yloxybutanamide
CID 92683938
N-(3-fluorophenyl)-2-naphthalen-1-yloxybutanamide
CID 46770418
(2S)-N-(4-bromophenyl)-2-naphthalen-1-yloxybutanamide
CID 30387662
(2S)-N-(4-iodophenyl)-2-naphthalen-1-yloxybutanamide
CID 30396463
(2R)-N-(2-chlorophenyl)-2-naphthalen-1-yloxybutanamide
CID 94019163
methyl 2-methyl-3-[[(2R)-2-naphthalen-1-yloxybutanoyl]amino]benzoate
CID 92682140
N-(3,4-dichlorophenyl)-2-(2-methoxyphenoxy)butanamide
CID 17034086

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate?
The IUPAC name of methyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate (CID 43915723) is methyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate.
What is the SMILES notation for methyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate?
The canonical SMILES for methyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate is CCC(Oc1cccc2ccccc12)C(=O)Nc1ccc(Cl)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate?
The InChIKey is FOVNBVUHOCXXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO4/c1-3-19(28-20-10-6-8-14-7-4-5-9-16(14)20)21(25)24-15-11-12-18(23)17(13-15)22(26)27-2/h4-13,19H,3H2,1-2H3,(H,24,25).
What are the key properties of methyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate?
methyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate has a molecular weight of 397.86 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate is sourced from PubChem (CID 43915723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).