2-benzo[e][1]benzofuran-1-yl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide

C27H19N3O3 — CID 46428429

IUPAC2-benzo[e][1]benzofuran-1-yl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide
SMILESCc1cc(Oc2ncccc2C#N)ccc1NC(=O)Cc1coc2ccc3ccccc3c12
InChIInChI=1S/C27H19N3O3/c1-17-13-21(33-27-19(15-28)6-4-12-29-27)9-10-23(17)30-25(31)14-20-16-32-24-11-8-18-5-2-3-7-22(18)26(20)24/h2-13,16H,14H2,1H3,(H,30,31)
InChIKeyCPRYCAZBMFUXSI-UHFFFAOYSA-N
MW433.47 g/mol
LogP6.13
Rot. Bonds5

About 2-benzo[e][1]benzofuran-1-yl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide

2-benzo[e][1]benzofuran-1-yl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide (PubChem CID 46428429) has the molecular formula C27H19N3O3 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-benzo[e][1]benzofuran-1-yl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide.

Molecular Properties

Compound Name2-benzo[e][1]benzofuran-1-yl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide
PubChem CID46428429
Molecular FormulaC27H19N3O3
Molecular Weight433.47 g/mol
Exact Mass433.14
IUPAC Name2-benzo[e][1]benzofuran-1-yl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide
SMILESCc1cc(Oc2ncccc2C#N)ccc1NC(=O)Cc1coc2ccc3ccccc3c12
InChIInChI=1S/C27H19N3O3/c1-17-13-21(33-27-19(15-28)6-4-12-29-27)9-10-23(17)30-25(31)14-20-16-32-24-11-8-18-5-2-3-7-22(18)26(20)24/h2-13,16H,14H2,1H3,(H,30,31)
InChIKeyCPRYCAZBMFUXSI-UHFFFAOYSA-N
XLogP6.13
TPSA88.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(2-nitrophenyl)acetamide
CID 55647504
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-4,4,4-trifluorobutanamide
CID 122142915
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-3-(2-fluorophenyl)propanamide
CID 55764183
3-(2-chlorophenyl)-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]propanamide
CID 55763808
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-3-(2-ethoxyphenyl)propanamide
CID 46485355
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(3,4-dichlorophenoxy)acetamide
CID 55763946
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55764036
N-[2-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 55930783
N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 55932182
N-[4-[2-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylanilino]-2-oxoethyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 55763997
2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide
CID 46485325
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]propanamide
CID 55763746

Frequently Asked Questions

What is the IUPAC name of 2-benzo[e][1]benzofuran-1-yl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide?
The IUPAC name of 2-benzo[e][1]benzofuran-1-yl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide (CID 46428429) is 2-benzo[e][1]benzofuran-1-yl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide.
What is the SMILES notation for 2-benzo[e][1]benzofuran-1-yl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide?
The canonical SMILES for 2-benzo[e][1]benzofuran-1-yl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide is Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)Cc1coc2ccc3ccccc3c12.
What is the InChIKey of 2-benzo[e][1]benzofuran-1-yl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide?
The InChIKey is CPRYCAZBMFUXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O3/c1-17-13-21(33-27-19(15-28)6-4-12-29-27)9-10-23(17)30-25(31)14-20-16-32-24-11-8-18-5-2-3-7-22(18)26(20)24/h2-13,16H,14H2,1H3,(H,30,31).
What are the key properties of 2-benzo[e][1]benzofuran-1-yl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide?
2-benzo[e][1]benzofuran-1-yl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide has a molecular weight of 433.47 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[e][1]benzofuran-1-yl-N-[4-[(3-cyano-2-pyridinyl)oxy]-2-methylphenyl]acetamide is sourced from PubChem (CID 46428429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).