(4-cyano-2-methoxyphenyl) 3-(2,2-dimethylpropanoylamino)benzoate

C20H20N2O4 — CID 35354720

IUPAC(4-cyano-2-methoxyphenyl) 3-(2,2-dimethylpropanoylamino)benzoate
SMILESCOc1cc(C#N)ccc1OC(=O)c1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C20H20N2O4/c1-20(2,3)19(24)22-15-7-5-6-14(11-15)18(23)26-16-9-8-13(12-21)10-17(16)25-4/h5-11H,1-4H3,(H,22,24)
InChIKeyCOSQEDFSHODKOD-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.77
Rot. Bonds4

About (4-cyano-2-methoxyphenyl) 3-(2,2-dimethylpropanoylamino)benzoate

(4-cyano-2-methoxyphenyl) 3-(2,2-dimethylpropanoylamino)benzoate (PubChem CID 35354720) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (4-cyano-2-methoxyphenyl) 3-(2,2-dimethylpropanoylamino)benzoate.

Molecular Properties

Compound Name(4-cyano-2-methoxyphenyl) 3-(2,2-dimethylpropanoylamino)benzoate
PubChem CID35354720
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(4-cyano-2-methoxyphenyl) 3-(2,2-dimethylpropanoylamino)benzoate
SMILESCOc1cc(C#N)ccc1OC(=O)c1cccc(NC(=O)C(C)(C)C)c1
InChIInChI=1S/C20H20N2O4/c1-20(2,3)19(24)22-15-7-5-6-14(11-15)18(23)26-16-9-8-13(12-21)10-17(16)25-4/h5-11H,1-4H3,(H,22,24)
InChIKeyCOSQEDFSHODKOD-UHFFFAOYSA-N
XLogP3.77
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate
CID 2715594
N-[(4-cyanophenyl)methyl]-3-(2,2-dimethylpropanoylamino)benzamide
CID 134035544
(2R)-N-(3-acetylphenyl)-2-(4-cyano-2-methoxyphenoxy)propanamide
CID 7757274
N,N'-bis(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970159
methyl 3-[[3-(2-methoxyanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969318
N-(3-cyanophenyl)-N'-(3-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108969395
methyl 3-[(4-cyanobenzoyl)amino]benzoate
CID 2676472
N-[3-[[(3-methoxy-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2,2-dimethylpropanamide
CID 30544601
(2R)-N-(3-bromophenyl)-2-(4-cyano-2-methoxyphenoxy)propanamide
CID 8978416
(3-acetamidophenyl) 3-cyanobenzoate
CID 8874059
3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82820785
(4-cyano-2-ethoxyphenyl) 3-methylbenzoate
CID 2974964

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxyphenyl) 3-(2,2-dimethylpropanoylamino)benzoate?
The IUPAC name of (4-cyano-2-methoxyphenyl) 3-(2,2-dimethylpropanoylamino)benzoate (CID 35354720) is (4-cyano-2-methoxyphenyl) 3-(2,2-dimethylpropanoylamino)benzoate.
What is the SMILES notation for (4-cyano-2-methoxyphenyl) 3-(2,2-dimethylpropanoylamino)benzoate?
The canonical SMILES for (4-cyano-2-methoxyphenyl) 3-(2,2-dimethylpropanoylamino)benzoate is COc1cc(C#N)ccc1OC(=O)c1cccc(NC(=O)C(C)(C)C)c1.
What is the InChIKey of (4-cyano-2-methoxyphenyl) 3-(2,2-dimethylpropanoylamino)benzoate?
The InChIKey is COSQEDFSHODKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-20(2,3)19(24)22-15-7-5-6-14(11-15)18(23)26-16-9-8-13(12-21)10-17(16)25-4/h5-11H,1-4H3,(H,22,24).
What are the key properties of (4-cyano-2-methoxyphenyl) 3-(2,2-dimethylpropanoylamino)benzoate?
(4-cyano-2-methoxyphenyl) 3-(2,2-dimethylpropanoylamino)benzoate has a molecular weight of 352.39 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxyphenyl) 3-(2,2-dimethylpropanoylamino)benzoate is sourced from PubChem (CID 35354720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).