[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate

C20H16ClNO3 — CID 2411112

IUPAC[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
SMILESC[C@H](OC(=O)c1cccc2ccccc12)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C20H16ClNO3/c1-13(19(23)22-16-9-5-8-15(21)12-16)25-20(24)18-11-4-7-14-6-2-3-10-17(14)18/h2-13H,1H3,(H,22,23)/t13-/m0/s1
InChIKeyFXFDYKCJEUAIKN-ZDUSSCGKSA-N
MW353.81 g/mol
LogP4.68
Rot. Bonds4

About [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate (PubChem CID 2411112) has the molecular formula C20H16ClNO3 and a molecular weight of 353.81 g/mol. Its IUPAC name is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
PubChem CID2411112
Molecular FormulaC20H16ClNO3
Molecular Weight353.81 g/mol
Exact Mass353.08
IUPAC Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
SMILESC[C@H](OC(=O)c1cccc2ccccc12)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C20H16ClNO3/c1-13(19(23)22-16-9-5-8-15(21)12-16)25-20(24)18-11-4-7-14-6-2-3-10-17(14)18/h2-13H,1H3,(H,22,23)/t13-/m0/s1
InChIKeyFXFDYKCJEUAIKN-ZDUSSCGKSA-N
XLogP4.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 8707182
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080711
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916280
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
CID 7718120
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 2515263
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 23999720
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629142
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2479720
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-pyridin-2-ylquinoline-4-carboxylate
CID 23795982
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2497669
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 7825887
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7785320

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate?
The IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate (CID 2411112) is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate.
What is the SMILES notation for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate?
The canonical SMILES for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate is C[C@H](OC(=O)c1cccc2ccccc12)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate?
The InChIKey is FXFDYKCJEUAIKN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H16ClNO3/c1-13(19(23)22-16-9-5-8-15(21)12-16)25-20(24)18-11-4-7-14-6-2-3-10-17(14)18/h2-13H,1H3,(H,22,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate?
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate has a molecular weight of 353.81 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate is sourced from PubChem (CID 2411112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).