[cyano-(6-phenoxy-2-pyridinyl)methyl] 4-(4-chloro-2,6-difluorophenyl)-2-propan-2-ylbut-3-enoate

C26H21ClF2N2O3 — CID 54054842

IUPAC[cyano-(6-phenoxy-2-pyridinyl)methyl] 4-(4-chloro-2,6-difluorophenyl)-2-propan-2-ylbut-3-enoate
SMILESCC(C)C(C=Cc1c(F)cc(Cl)cc1F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)n1
InChIInChI=1S/C26H21ClF2N2O3/c1-16(2)19(11-12-20-21(28)13-17(27)14-22(20)29)26(32)34-24(15-30)23-9-6-10-25(31-23)33-18-7-4-3-5-8-18/h3-14,16,19,24H,1-2H3
InChIKeyLVMWWHRUSCRQMM-UHFFFAOYSA-N
MW482.91 g/mol
LogP6.90
Rot. Bonds8

About [cyano-(6-phenoxy-2-pyridinyl)methyl] 4-(4-chloro-2,6-difluorophenyl)-2-propan-2-ylbut-3-enoate

[cyano-(6-phenoxy-2-pyridinyl)methyl] 4-(4-chloro-2,6-difluorophenyl)-2-propan-2-ylbut-3-enoate (PubChem CID 54054842) has the molecular formula C26H21ClF2N2O3 and a molecular weight of 482.91 g/mol. Its IUPAC name is [cyano-(6-phenoxy-2-pyridinyl)methyl] 4-(4-chloro-2,6-difluorophenyl)-2-propan-2-ylbut-3-enoate.

Molecular Properties

Compound Name[cyano-(6-phenoxy-2-pyridinyl)methyl] 4-(4-chloro-2,6-difluorophenyl)-2-propan-2-ylbut-3-enoate
PubChem CID54054842
Molecular FormulaC26H21ClF2N2O3
Molecular Weight482.91 g/mol
Exact Mass482.12
IUPAC Name[cyano-(6-phenoxy-2-pyridinyl)methyl] 4-(4-chloro-2,6-difluorophenyl)-2-propan-2-ylbut-3-enoate
SMILESCC(C)C(C=Cc1c(F)cc(Cl)cc1F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)n1
InChIInChI=1S/C26H21ClF2N2O3/c1-16(2)19(11-12-20-21(28)13-17(27)14-22(20)29)26(32)34-24(15-30)23-9-6-10-25(31-23)33-18-7-4-3-5-8-18/h3-14,16,19,24H,1-2H3
InChIKeyLVMWWHRUSCRQMM-UHFFFAOYSA-N
XLogP6.90
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.91
LogP ≤ 56.90
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] 4-(4-chloro-2,6-difluorophenyl)-2-propan-2-ylbut-3-enoate?
The IUPAC name of [cyano-(6-phenoxy-2-pyridinyl)methyl] 4-(4-chloro-2,6-difluorophenyl)-2-propan-2-ylbut-3-enoate (CID 54054842) is [cyano-(6-phenoxy-2-pyridinyl)methyl] 4-(4-chloro-2,6-difluorophenyl)-2-propan-2-ylbut-3-enoate.
What is the SMILES notation for [cyano-(6-phenoxy-2-pyridinyl)methyl] 4-(4-chloro-2,6-difluorophenyl)-2-propan-2-ylbut-3-enoate?
The canonical SMILES for [cyano-(6-phenoxy-2-pyridinyl)methyl] 4-(4-chloro-2,6-difluorophenyl)-2-propan-2-ylbut-3-enoate is CC(C)C(C=Cc1c(F)cc(Cl)cc1F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)n1.
What is the InChIKey of [cyano-(6-phenoxy-2-pyridinyl)methyl] 4-(4-chloro-2,6-difluorophenyl)-2-propan-2-ylbut-3-enoate?
The InChIKey is LVMWWHRUSCRQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2N2O3/c1-16(2)19(11-12-20-21(28)13-17(27)14-22(20)29)26(32)34-24(15-30)23-9-6-10-25(31-23)33-18-7-4-3-5-8-18/h3-14,16,19,24H,1-2H3.
What are the key properties of [cyano-(6-phenoxy-2-pyridinyl)methyl] 4-(4-chloro-2,6-difluorophenyl)-2-propan-2-ylbut-3-enoate?
[cyano-(6-phenoxy-2-pyridinyl)methyl] 4-(4-chloro-2,6-difluorophenyl)-2-propan-2-ylbut-3-enoate has a molecular weight of 482.91 g/mol, XLogP of 6.90, 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] 4-(4-chloro-2,6-difluorophenyl)-2-propan-2-ylbut-3-enoate is sourced from PubChem (CID 54054842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).