[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate

C22H24ClNO4 — CID 8535807

IUPAC[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)Cc1ccc2c(c1)CCCC2
InChIInChI=1S/C22H24ClNO4/c1-14(22(26)24-19-13-18(23)9-10-20(19)27-2)28-21(25)12-15-7-8-16-5-3-4-6-17(16)11-15/h7-11,13-14H,3-6,12H2,1-2H3,(H,24,26)/t14-/m0/s1
InChIKeyORCJTXNJQLZQCW-AWEZNQCLSA-N
MW401.89 g/mol
LogP4.34
Rot. Bonds6

About [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate

[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate (PubChem CID 8535807) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
PubChem CID8535807
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)Cc1ccc2c(c1)CCCC2
InChIInChI=1S/C22H24ClNO4/c1-14(22(26)24-19-13-18(23)9-10-20(19)27-2)28-21(25)12-15-7-8-16-5-3-4-6-17(16)11-15/h7-11,13-14H,3-6,12H2,1-2H3,(H,24,26)/t14-/m0/s1
InChIKeyORCJTXNJQLZQCW-AWEZNQCLSA-N
XLogP4.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yl)acetate
CID 8950186
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 7727582
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667100
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950775
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773233
1-(5-chloro-2-methoxyphenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 108875482
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55471663
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 2606991
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738271
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-ethoxyphenoxy)acetate
CID 42969587
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 9309141
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8535455

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate?
The IUPAC name of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate (CID 8535807) is [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate.
What is the SMILES notation for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate?
The canonical SMILES for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate is COc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)Cc1ccc2c(c1)CCCC2.
What is the InChIKey of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate?
The InChIKey is ORCJTXNJQLZQCW-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24ClNO4/c1-14(22(26)24-19-13-18(23)9-10-20(19)27-2)28-21(25)12-15-7-8-16-5-3-4-6-17(16)11-15/h7-11,13-14H,3-6,12H2,1-2H3,(H,24,26)/t14-/m0/s1.
What are the key properties of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate?
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate has a molecular weight of 401.89 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate is sourced from PubChem (CID 8535807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).