[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate

C24H22ClN3O3 — CID 54007201

IUPAC[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate
SMILESCC(C)C(Nc1ccccc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)n1
InChIInChI=1S/C24H22ClN3O3/c1-16(2)23(28-19-12-7-6-11-18(19)25)24(29)31-21(15-26)20-13-8-14-22(27-20)30-17-9-4-3-5-10-17/h3-14,16,21,23,28H,1-2H3
InChIKeyKPSQBMHQLMFCQT-UHFFFAOYSA-N
MW435.91 g/mol
LogP5.77
Rot. Bonds8

About [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate

[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate (PubChem CID 54007201) has the molecular formula C24H22ClN3O3 and a molecular weight of 435.91 g/mol. Its IUPAC name is [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate.

Molecular Properties

Compound Name[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate
PubChem CID54007201
Molecular FormulaC24H22ClN3O3
Molecular Weight435.91 g/mol
Exact Mass435.13
IUPAC Name[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate
SMILESCC(C)C(Nc1ccccc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)n1
InChIInChI=1S/C24H22ClN3O3/c1-16(2)23(28-19-12-7-6-11-18(19)25)24(29)31-21(15-26)20-13-8-14-22(27-20)30-17-9-4-3-5-10-17/h3-14,16,21,23,28H,1-2H3
InChIKeyKPSQBMHQLMFCQT-UHFFFAOYSA-N
XLogP5.77
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.91
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate?
The IUPAC name of [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate (CID 54007201) is [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate.
What is the SMILES notation for [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate?
The canonical SMILES for [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate is CC(C)C(Nc1ccccc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)n1.
What is the InChIKey of [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate?
The InChIKey is KPSQBMHQLMFCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3/c1-16(2)23(28-19-12-7-6-11-18(19)25)24(29)31-21(15-26)20-13-8-14-22(27-20)30-17-9-4-3-5-10-17/h3-14,16,21,23,28H,1-2H3.
What are the key properties of [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate?
[cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate has a molecular weight of 435.91 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(6-phenoxy-2-pyridinyl)methyl] 2-(2-chloroanilino)-3-methylbutanoate is sourced from PubChem (CID 54007201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).