methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-methylpropanoate

C19H17ClN2O3 — CID 23384187

IUPACmethyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc(NC(=O)c2cc(C#N)ccc2Cl)cc1
InChIInChI=1S/C19H17ClN2O3/c1-12(19(24)25-2)9-13-3-6-15(7-4-13)22-18(23)16-10-14(11-21)5-8-17(16)20/h3-8,10,12H,9H2,1-2H3,(H,22,23)
InChIKeyKVJTZEAPNRMUHD-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.82
Rot. Bonds5

About methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-methylpropanoate

methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-methylpropanoate (PubChem CID 23384187) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-methylpropanoate
PubChem CID23384187
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Namemethyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc(NC(=O)c2cc(C#N)ccc2Cl)cc1
InChIInChI=1S/C19H17ClN2O3/c1-12(19(24)25-2)9-13-3-6-15(7-4-13)22-18(23)16-10-14(11-21)5-8-17(16)20/h3-8,10,12H,9H2,1-2H3,(H,22,23)
InChIKeyKVJTZEAPNRMUHD-UHFFFAOYSA-N
XLogP3.82
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate
CID 20653591
3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoic acid
CID 22660233
methyl 2-chloro-5-cyanobenzoate
CID 16659388
methyl 3-(2-chloro-4-cyanophenyl)sulfanyl-2-methylpropanoate
CID 66114229
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
2-chloro-N-(4-cyanophenyl)-5-methylsulfonylbenzamide
CID 26289868
methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate
CID 114003421
ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
CID 124632195
(2-chloro-4-cyanophenyl) 2-(4-acetamidophenyl)acetate
CID 18288010
2-chloro-N-(4-cyanophenyl)-4-methylbenzamide
CID 885545
2-chloro-5-cyano-N-(6-pyridin-2-yl-3-pyridinyl)benzamide
CID 138683242
methyl 2-[4-[(4-cyanobenzoyl)amino]phenyl]acetate
CID 36829844

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-methylpropanoate (CID 23384187) is methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-methylpropanoate is COC(=O)C(C)Cc1ccc(NC(=O)c2cc(C#N)ccc2Cl)cc1.
What is the InChIKey of methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-methylpropanoate?
The InChIKey is KVJTZEAPNRMUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-12(19(24)25-2)9-13-3-6-15(7-4-13)22-18(23)16-10-14(11-21)5-8-17(16)20/h3-8,10,12H,9H2,1-2H3,(H,22,23).
What are the key properties of methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-methylpropanoate?
methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-methylpropanoate has a molecular weight of 356.81 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-methylpropanoate is sourced from PubChem (CID 23384187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).