[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate

C18H18ClNO4 — CID 2506364

IUPAC[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18ClNO4/c1-11-4-6-13(7-5-11)18(22)24-12(2)17(21)20-15-10-14(19)8-9-16(15)23-3/h4-10,12H,1-3H3,(H,20,21)/t12-/m1/s1
InChIKeyPCTUQTYJJHPGAZ-GFCCVEGCSA-N
MW347.80 g/mol
LogP3.84
Rot. Bonds5

About [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate (PubChem CID 2506364) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
PubChem CID2506364
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18ClNO4/c1-11-4-6-13(7-5-11)18(22)24-12(2)17(21)20-15-10-14(19)8-9-16(15)23-3/h4-10,12H,1-3H3,(H,20,21)/t12-/m1/s1
InChIKeyPCTUQTYJJHPGAZ-GFCCVEGCSA-N
XLogP3.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 55320034
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 3600010
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
CID 17419639
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 2606991
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,3-bis(4-methylphenyl)quinoxaline-6-carboxylate
CID 23744689
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738415
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708079
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylbenzoyl)amino]acetate
CID 42968661
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418016
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2506054
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561151
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-propan-2-ylisoindole-5-carboxylate
CID 5095583

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate?
The IUPAC name of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate (CID 2506364) is [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate.
What is the SMILES notation for [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate?
The canonical SMILES for [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate is COc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate?
The InChIKey is PCTUQTYJJHPGAZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-11-4-6-13(7-5-11)18(22)24-12(2)17(21)20-15-10-14(19)8-9-16(15)23-3/h4-10,12H,1-3H3,(H,20,21)/t12-/m1/s1.
What are the key properties of [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate?
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate has a molecular weight of 347.80 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate is sourced from PubChem (CID 2506364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).