[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate

C25H21ClN2O5 — CID 42973168

IUPAC[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)Nc2ccccc2C#N)ccc1OCc1ccccc1Cl
InChIInChI=1S/C25H21ClN2O5/c1-16(24(29)28-21-10-6-4-7-18(21)14-27)33-25(30)17-11-12-22(23(13-17)31-2)32-15-19-8-3-5-9-20(19)26/h3-13,16H,15H2,1-2H3,(H,28,29)
InChIKeyOFYLCZVVFNNKTH-UHFFFAOYSA-N
MW464.91 g/mol
LogP4.98
Rot. Bonds8

About [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate (PubChem CID 42973168) has the molecular formula C25H21ClN2O5 and a molecular weight of 464.91 g/mol. Its IUPAC name is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
PubChem CID42973168
Molecular FormulaC25H21ClN2O5
Molecular Weight464.91 g/mol
Exact Mass464.11
IUPAC Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)Nc2ccccc2C#N)ccc1OCc1ccccc1Cl
InChIInChI=1S/C25H21ClN2O5/c1-16(24(29)28-21-10-6-4-7-18(21)14-27)33-25(30)17-11-12-22(23(13-17)31-2)32-15-19-8-3-5-9-20(19)26/h3-13,16H,15H2,1-2H3,(H,28,29)
InChIKeyOFYLCZVVFNNKTH-UHFFFAOYSA-N
XLogP4.98
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate with MolForge

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Related Compounds

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate
CID 55426319
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708096
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702609
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864771
[1-(2-chloroanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate
CID 46617333
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8572716
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986057
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 8764580
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2649798
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 9407589
3-cyanopropyl 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 24530110
(2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-cyanoanilino)-4-oxobutanoic acid
CID 126387756

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate?
The IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate (CID 42973168) is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate.
What is the SMILES notation for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate?
The canonical SMILES for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate is COc1cc(C(=O)OC(C)C(=O)Nc2ccccc2C#N)ccc1OCc1ccccc1Cl.
What is the InChIKey of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate?
The InChIKey is OFYLCZVVFNNKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O5/c1-16(24(29)28-21-10-6-4-7-18(21)14-27)33-25(30)17-11-12-22(23(13-17)31-2)32-15-19-8-3-5-9-20(19)26/h3-13,16H,15H2,1-2H3,(H,28,29).
What are the key properties of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate?
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate has a molecular weight of 464.91 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate is sourced from PubChem (CID 42973168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).