[cyano-(6-phenoxy-2-pyridinyl)methyl] 5,5-dichloro-2-cyclopropyl-3-methylpent-4-enoate

C22H20Cl2N2O3 — CID 88751979

IUPAC[cyano-(6-phenoxy-2-pyridinyl)methyl] 5,5-dichloro-2-cyclopropyl-3-methylpent-4-enoate
SMILESCC(C=C(Cl)Cl)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)n1)C1CC1
InChIInChI=1S/C22H20Cl2N2O3/c1-14(12-19(23)24)21(15-10-11-15)22(27)29-18(13-25)17-8-5-9-20(26-17)28-16-6-3-2-4-7-16/h2-9,12,14-15,18,21H,10-11H2,1H3
InChIKeyNWAVJRIXHUVWGZ-UHFFFAOYSA-N
MW431.32 g/mol
LogP5.96
Rot. Bonds8

About [cyano-(6-phenoxy-2-pyridinyl)methyl] 5,5-dichloro-2-cyclopropyl-3-methylpent-4-enoate

[cyano-(6-phenoxy-2-pyridinyl)methyl] 5,5-dichloro-2-cyclopropyl-3-methylpent-4-enoate (PubChem CID 88751979) has the molecular formula C22H20Cl2N2O3 and a molecular weight of 431.32 g/mol. Its IUPAC name is [cyano-(6-phenoxy-2-pyridinyl)methyl] 5,5-dichloro-2-cyclopropyl-3-methylpent-4-enoate.

Molecular Properties

Compound Name[cyano-(6-phenoxy-2-pyridinyl)methyl] 5,5-dichloro-2-cyclopropyl-3-methylpent-4-enoate
PubChem CID88751979
Molecular FormulaC22H20Cl2N2O3
Molecular Weight431.32 g/mol
Exact Mass430.09
IUPAC Name[cyano-(6-phenoxy-2-pyridinyl)methyl] 5,5-dichloro-2-cyclopropyl-3-methylpent-4-enoate
SMILESCC(C=C(Cl)Cl)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)n1)C1CC1
InChIInChI=1S/C22H20Cl2N2O3/c1-14(12-19(23)24)21(15-10-11-15)22(27)29-18(13-25)17-8-5-9-20(26-17)28-16-6-3-2-4-7-16/h2-9,12,14-15,18,21H,10-11H2,1H3
InChIKeyNWAVJRIXHUVWGZ-UHFFFAOYSA-N
XLogP5.96
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.32
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [cyano-(6-phenoxy-2-pyridinyl)methyl] 5,5-dichloro-2-cyclopropyl-3-methylpent-4-enoate?
The IUPAC name of [cyano-(6-phenoxy-2-pyridinyl)methyl] 5,5-dichloro-2-cyclopropyl-3-methylpent-4-enoate (CID 88751979) is [cyano-(6-phenoxy-2-pyridinyl)methyl] 5,5-dichloro-2-cyclopropyl-3-methylpent-4-enoate.
What is the SMILES notation for [cyano-(6-phenoxy-2-pyridinyl)methyl] 5,5-dichloro-2-cyclopropyl-3-methylpent-4-enoate?
The canonical SMILES for [cyano-(6-phenoxy-2-pyridinyl)methyl] 5,5-dichloro-2-cyclopropyl-3-methylpent-4-enoate is CC(C=C(Cl)Cl)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)n1)C1CC1.
What is the InChIKey of [cyano-(6-phenoxy-2-pyridinyl)methyl] 5,5-dichloro-2-cyclopropyl-3-methylpent-4-enoate?
The InChIKey is NWAVJRIXHUVWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O3/c1-14(12-19(23)24)21(15-10-11-15)22(27)29-18(13-25)17-8-5-9-20(26-17)28-16-6-3-2-4-7-16/h2-9,12,14-15,18,21H,10-11H2,1H3.
What are the key properties of [cyano-(6-phenoxy-2-pyridinyl)methyl] 5,5-dichloro-2-cyclopropyl-3-methylpent-4-enoate?
[cyano-(6-phenoxy-2-pyridinyl)methyl] 5,5-dichloro-2-cyclopropyl-3-methylpent-4-enoate has a molecular weight of 431.32 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-(6-phenoxy-2-pyridinyl)methyl] 5,5-dichloro-2-cyclopropyl-3-methylpent-4-enoate is sourced from PubChem (CID 88751979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).